/7H2O/7H2O-BF3/water CONF22

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF22_orca
O	0.700407	1.485459	1.336884
H	1.504804	0.762148	1.440882
H	0.789263	1.956098	0.436148
H	2.779232	-0.402669	0.669418
O	0.959028	0.151114	-2.207254
H	0.843721	0.087251	-3.159661
O	-1.355894	-0.118286	1.160224
H	-0.134759	0.925489	1.273042
H	0.215846	-0.338416	-1.819868
H	-1.975714	0.146353	1.851694
O	2.404291	-0.253029	1.576467
H	1.808803	-1.020006	1.752316
O	0.477444	-2.125180	1.982923
H	0.506696	-2.691202	1.205488
H	-0.246248	-1.501998	1.788683
O	0.820099	2.577728	-0.982607
H	0.863624	1.759350	-1.527112
H	-0.069326	2.920242	-1.123375
O	3.300543	-0.592459	-0.922833
H	2.494340	-0.394860	-1.440993
H	3.875857	0.163067	-1.077068
B	-2.021790	-0.325566	-0.129216
F	-1.172294	-1.137564	-0.927023
F	-3.244371	-0.970934	0.038608
F	-2.235068	0.877340	-0.806799

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.086761
O1	H3	1.020158
O1	H8	1.007544
H4	O11	0.992830
O5	H6	0.961485
O5	H9	0.970581
O7	B22	1.465960
O7	H10	0.965578
O11	H12	0.986804
O13	H14	0.962103
O13	H15	0.974585
O16	H17	0.983932
O16	H18	0.963436
O19	H20	0.978518
O19	H21	0.962078
B22	F25	1.396993
B22	F23	1.420380
B22	F24	1.392612

Solvation input


CPCM Dielectric	-0.07402335Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02871606	Eh
Nuclear Repulsion	808.96189706	Eh
Electronic Energy	-1666.99061312	Eh
One Electron Energy	-2800.50480132	Eh
Two Electron Energy	1133.51418820	Eh
Potential Energy	-1710.73452107	Eh
Kinetic Energy	852.70580501	Eh
Virial Ratio	2.00624238

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.13557	-19.42473	1.71084
y	3.95372	-2.78862	1.16510
z	2.06170	-3.52752	-1.46582
μ [Debye]			6.44688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02871606	Eh
Dispersion correction	-0.01031521	Eh
Final Single Point Energy	-857.94996637	Eh
CPCM Dielectric	-0.07402335	Eh
Nuclear Repulsion	808.96189706	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF22_orca
O	0.702938	1.487325	1.339399
H	1.505123	0.758505	1.422587
H	0.780219	1.965970	0.441611
H	2.769563	-0.418810	0.662847
O	0.960966	0.154899	-2.208288
H	0.842089	0.094046	-3.161975
O	-1.360107	-0.104234	1.159480
H	-0.136120	0.932947	1.281958
H	0.217463	-0.333248	-1.819625
H	-1.982963	0.155057	1.848554
O	2.404065	-0.255391	1.571419
H	1.807087	-1.020001	1.760350
O	0.470572	-2.126038	1.987997
H	0.509038	-2.696296	1.213275
H	-0.244661	-1.498241	1.778332
O	0.827521	2.577311	-0.978774
H	0.861696	1.760853	-1.525816
H	-0.057840	2.930734	-1.122196
O	3.298224	-0.596912	-0.927989
H	2.495772	-0.384239	-1.444272
H	3.882833	0.153058	-1.077316
B	-2.021851	-0.330331	-0.127369
F	-1.160251	-1.137374	-0.915186
F	-3.234215	-0.995733	0.042890
F	-2.248677	0.865784	-0.813466

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.087014
O1	H3	1.020341
O1	H8	1.007300
H4	O11	0.992873
O5	H6	0.962992
O5	H9	0.970641
O7	B22	1.464584
O7	H10	0.964367
O11	H12	0.988284
O13	H14	0.962740
O13	H15	0.974498
O16	H17	0.983375
O16	H18	0.964024
O19	H21	0.962560
O19	H20	0.977603
B22	F25	1.397451
B22	F23	1.419270
B22	F24	1.393404

Solvation input


CPCM Dielectric	-0.07425034Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02872832	Eh
Nuclear Repulsion	808.83417305	Eh
Electronic Energy	-1666.86290137	Eh
One Electron Energy	-2800.26332534	Eh
Two Electron Energy	1133.40042397	Eh
Potential Energy	-1710.73650959	Eh
Kinetic Energy	852.70778127	Eh
Virial Ratio	2.00624006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.11482	-19.40965	1.70517
y	4.04483	-2.84704	1.19779
z	2.03199	-3.51110	-1.47911
μ [Debye]			6.49531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02872832	Eh
Dispersion correction	-0.01030868	Eh
Final Single Point Energy	-857.95004632	Eh
CPCM Dielectric	-0.07425034	Eh
Nuclear Repulsion	808.83417305	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF22_orca
O	0.706817	1.494040	1.340103
H	1.501743	0.758079	1.433139
H	0.791591	1.962167	0.437367
H	2.754480	-0.429553	0.648244
O	0.964194	0.168875	-2.210805
H	0.838870	0.111731	-3.165940
O	-1.368316	-0.075278	1.156806
H	-0.137904	0.948820	1.284995
H	0.222877	-0.320285	-1.818906
H	-1.997240	0.173260	1.842213
O	2.400484	-0.261199	1.560882
H	1.803795	-1.026433	1.756486
O	0.456515	-2.124497	1.999879
H	0.506027	-2.704766	1.231950
H	-0.246067	-1.490222	1.767352
O	0.840371	2.584580	-0.970897
H	0.864932	1.772171	-1.523438
H	-0.040858	2.949579	-1.116214
O	3.290919	-0.610105	-0.938565
H	2.495948	-0.369234	-1.453113
H	3.895530	0.126771	-1.080529
B	-2.022226	-0.343559	-0.124140
F	-1.136724	-1.136839	-0.896398
F	-3.210387	-1.054392	0.054974
F	-2.287030	0.836391	-0.828502

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.087291
O1	H3	1.020422
O1	H8	1.006904
H4	O11	0.993259
O5	H6	0.965015
O5	H9	0.970780
O7	H10	0.962860
O7	B22	1.463009
O11	H12	0.989890
O13	H14	0.963783
O13	H15	0.974677
O16	H17	0.982809
O16	H18	0.964835
O19	H21	0.963688
O19	H20	0.977117
B22	F23	1.417670
B22	F24	1.396099
B22	F25	1.399475

Solvation input


CPCM Dielectric	-0.07473737Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02850933	Eh
Nuclear Repulsion	808.25872492	Eh
Electronic Energy	-1666.28723425	Eh
One Electron Energy	-2799.13053380	Eh
Two Electron Energy	1132.84329955	Eh
Potential Energy	-1710.71537982	Eh
Kinetic Energy	852.68687049	Eh
Virial Ratio	2.00626448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.11270	-19.38045	1.73225
y	4.25008	-3.00087	1.24921
z	1.98961	-3.48224	-1.49263
μ [Debye]			6.62291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02850933	Eh
Dispersion correction	-0.01029047	Eh
Final Single Point Energy	-857.95001943	Eh
CPCM Dielectric	-0.07473737	Eh
Nuclear Repulsion	808.25872492	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF22_orca
O	0.712037	1.497399	1.342439
H	1.501235	0.754448	1.423966
H	0.799051	1.973167	0.442542
H	2.753172	-0.432618	0.639779
O	0.969943	0.188811	-2.214325
H	0.839197	0.133484	-3.168872
O	-1.379569	-0.046378	1.152139
H	-0.138394	0.961666	1.281873
H	0.232874	-0.304130	-1.818822
H	-2.013721	0.190253	1.836916
O	2.398097	-0.267112	1.552469
H	1.802219	-1.033173	1.743729
O	0.445268	-2.117742	2.010801
H	0.493503	-2.709260	1.251412
H	-0.251735	-1.482091	1.769727
O	0.856280	2.594898	-0.959268
H	0.880126	1.787167	-1.518867
H	-0.020345	2.968362	-1.111739
O	3.284376	-0.627936	-0.947219
H	2.496288	-0.363966	-1.462585
H	3.909007	0.093678	-1.085320
B	-2.028177	-0.361157	-0.121096
F	-1.118156	-1.131719	-0.886408
F	-3.185814	-1.124811	0.074484
F	-2.348600	0.799433	-0.842652

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.086948
O1	H3	1.021637
O1	H8	1.006931
H4	O11	0.993214
O5	H6	0.965047
O5	H9	0.970919
O7	H10	0.962841
O7	B22	1.463183
O11	H12	0.989192
O13	H14	0.963790
O13	H15	0.973644
O16	H17	0.982929
O16	H18	0.964984
O19	H21	0.964346
O19	H20	0.977939
B22	F23	1.416900
B22	F24	1.400551
B22	F25	1.403668

Solvation input


CPCM Dielectric	-0.07549453Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02797511	Eh
Nuclear Repulsion	806.91881198	Eh
Electronic Energy	-1664.94678710	Eh
One Electron Energy	-2796.49270337	Eh
Two Electron Energy	1131.54591627	Eh
Potential Energy	-1710.70135023	Eh
Kinetic Energy	852.67337511	Eh
Virial Ratio	2.00627978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.18412	-19.39775	1.78636
y	4.49558	-3.19080	1.30478
z	1.93950	-3.45925	-1.51974
μ [Debye]			6.82186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02797511	Eh
Dispersion correction	-0.01025529	Eh
Final Single Point Energy	-857.94987486	Eh
CPCM Dielectric	-0.07549453	Eh
Nuclear Repulsion	806.91881198	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF22_orca
O	0.708198	1.492945	1.340314
H	1.501845	0.756097	1.424952
H	0.796461	1.971509	0.441672
H	2.760495	-0.427043	0.644602
O	0.970807	0.184340	-2.212851
H	0.844288	0.126970	-3.166329
O	-1.378882	-0.062594	1.152547
H	-0.138449	0.951292	1.276107
H	0.233113	-0.309232	-1.819509
H	-2.009002	0.181327	1.839566
O	2.400827	-0.262786	1.555642
H	1.805956	-1.028067	1.746889
O	0.455219	-2.117706	2.005723
H	0.494139	-2.704834	1.243673
H	-0.250422	-1.487195	1.780382
O	0.849724	2.592838	-0.962777
H	0.878719	1.782642	-1.519132
H	-0.028761	2.960339	-1.114011
O	3.290702	-0.622594	-0.943184
H	2.499081	-0.374042	-1.459906
H	3.905242	0.104637	-1.085477
B	-2.031680	-0.355755	-0.122472
F	-1.134716	-1.130553	-0.898480
F	-3.201075	-1.094592	0.071125
F	-2.333602	0.812525	-0.833300

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.086271
O1	H3	1.021945
O1	H8	1.007135
H4	O11	0.993144
O5	H6	0.963545
O5	H9	0.970837
O7	H10	0.963610
O7	B22	1.462109
O11	H12	0.987979
O13	H14	0.962785
O13	H15	0.972755
O16	H17	0.983254
O16	H18	0.964191
O19	H21	0.962690
O19	H20	0.977468
B22	F23	1.416702
B22	F24	1.396726
B22	F25	1.400468

Solvation input


CPCM Dielectric	-0.07518769Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02819879	Eh
Nuclear Repulsion	807.15195976	Eh
Electronic Energy	-1665.18015855	Eh
One Electron Energy	-2796.94987880	Eh
Two Electron Energy	1131.76972025	Eh
Potential Energy	-1710.72655399	Eh
Kinetic Energy	852.69835520	Eh
Virial Ratio	2.00625056

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.22133	-19.43850	1.78283
y	4.38990	-3.11854	1.27137
z	1.96262	-3.47035	-1.50773
μ [Debye]			6.75760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02819879	Eh
Dispersion correction	-0.01025656	Eh
Final Single Point Energy	-857.95001922	Eh
CPCM Dielectric	-0.07518769	Eh
Nuclear Repulsion	807.15195976	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF22_orca
O	0.707022	1.490974	1.338343
H	1.501960	0.756741	1.424795
H	0.797008	1.971050	0.440008
H	2.762639	-0.428892	0.643084
O	0.976094	0.188509	-2.213016
H	0.851225	0.131872	-3.166106
O	-1.382499	-0.062682	1.148525
H	-0.139189	0.948514	1.273064
H	0.237574	-0.304737	-1.821378
H	-2.009887	0.181308	1.838511
O	2.403197	-0.261317	1.553675
H	1.808894	-1.024968	1.750212
O	0.458697	-2.116016	2.008134
H	0.492772	-2.704858	1.247509
H	-0.249467	-1.487226	1.786794
O	0.850268	2.594251	-0.961961
H	0.878561	1.783220	-1.517607
H	-0.027263	2.963454	-1.113132
O	3.295543	-0.626326	-0.943673
H	2.505250	-0.376998	-1.462370
H	3.913949	0.097060	-1.086962
B	-2.040841	-0.356877	-0.122803
F	-1.144089	-1.123673	-0.906625
F	-3.204558	-1.101834	0.079068
F	-2.354649	0.809977	-0.830509

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.085587
O1	H3	1.022534
O1	H8	1.007272
H4	O11	0.993205
O5	H6	0.962902
O5	H9	0.970610
O7	H10	0.963964
O7	B22	1.461588
O11	H12	0.987414
O13	H14	0.962521
O13	H15	0.972556
O16	H17	0.983521
O16	H18	0.963963
O19	H21	0.962416
O19	H20	0.977637
B22	F23	1.416516
B22	F24	1.396406
B22	F25	1.400311

Solvation input


CPCM Dielectric	-0.07536535Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02803883	Eh
Nuclear Repulsion	806.44593669	Eh
Electronic Energy	-1664.47397552	Eh
One Electron Energy	-2795.55789559	Eh
Two Electron Energy	1131.08392007	Eh
Potential Energy	-1710.73505472	Eh
Kinetic Energy	852.70701589	Eh
Virial Ratio	2.00624015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.31544	-19.50728	1.80816
y	4.39551	-3.12690	1.26861
z	1.96503	-3.46930	-1.50427
μ [Debye]			6.79266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02803883	Eh
Dispersion correction	-0.01023606	Eh
Final Single Point Energy	-857.95000822	Eh
CPCM Dielectric	-0.07536535	Eh
Nuclear Repulsion	806.44593669	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF22_orca
O	0.702548	1.485161	1.334042
H	1.500911	0.756087	1.419940
H	0.791376	1.968599	0.436774
H	2.775482	-0.422309	0.645889
O	0.985862	0.190749	-2.210907
H	0.865920	0.137382	-3.164663
O	-1.386156	-0.069207	1.143183
H	-0.141890	0.939960	1.269074
H	0.242631	-0.299163	-1.825245
H	-2.006508	0.179613	1.838056
O	2.407484	-0.259157	1.553399
H	1.814661	-1.024151	1.745474
O	0.465279	-2.116463	2.015430
H	0.500026	-2.705006	1.254509
H	-0.246080	-1.490269	1.794416
O	0.843817	2.593205	-0.962219
H	0.878459	1.781997	-1.518081
H	-0.034381	2.959689	-1.114950
O	3.308861	-0.630961	-0.941131
H	2.517714	-0.385580	-1.460489
H	3.928361	0.090513	-1.088165
B	-2.058237	-0.351738	-0.123419
F	-1.169928	-1.111946	-0.923420
F	-3.219739	-1.095627	0.087950
F	-2.378249	0.819129	-0.819810

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.084579
O1	H3	1.023080
O1	H8	1.007244
H4	O11	0.992782
O5	H6	0.962748
O5	H9	0.970124
O7	H10	0.964156
O7	B22	1.461437
O11	H12	0.986685
O13	H14	0.962596
O13	H15	0.973138
O16	H17	0.983992
O16	H18	0.963779
O19	H21	0.962249
O19	H20	0.977680
B22	F23	1.416690
B22	F24	1.395398
B22	F25	1.399392

Solvation input


CPCM Dielectric	-0.07588652Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02779420	Eh
Nuclear Repulsion	805.27230070	Eh
Electronic Energy	-1663.30009490	Eh
One Electron Energy	-2793.22094486	Eh
Two Electron Energy	1129.92084996	Eh
Potential Energy	-1710.73675811	Eh
Kinetic Energy	852.70896391	Eh
Virial Ratio	2.00623757

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49970	-19.63955	1.86016
y	4.33292	-3.07106	1.26186
z	1.95577	-3.47828	-1.52252
μ [Debye]			6.90066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0277942	Eh
Dispersion correction	-0.01020548	Eh
Final Single Point Energy	-857.94999471	Eh
CPCM Dielectric	-0.07588652	Eh
Nuclear Repulsion	805.2723007	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF22_orca
O	0.699277	1.482999	1.330362
H	1.499002	0.756603	1.417263
H	0.787559	1.967146	0.433304
H	2.776888	-0.425965	0.646070
O	0.992769	0.190857	-2.209858
H	0.876674	0.140844	-3.164659
O	-1.386066	-0.071828	1.141396
H	-0.143782	0.936049	1.264179
H	0.245642	-0.296786	-1.829367
H	-2.002059	0.178836	1.839379
O	2.409942	-0.257137	1.552858
H	1.818854	-1.022201	1.751429
O	0.468775	-2.117343	2.017404
H	0.505541	-2.707130	1.257288
H	-0.244888	-1.494530	1.794645
O	0.837575	2.591649	-0.963739
H	0.876034	1.780753	-1.520030
H	-0.041685	2.955544	-1.117143
O	3.317676	-0.633751	-0.939228
H	2.527391	-0.387048	-1.458915
H	3.939258	0.086120	-1.086912
B	-2.067637	-0.346866	-0.122365
F	-1.184280	-1.102235	-0.932917
F	-3.227296	-1.092934	0.093755
F	-2.392920	0.828798	-0.808364

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.083865
O1	H3	1.023184
O1	H8	1.007116
H4	O11	0.992682
O5	H6	0.963133
O5	H9	0.969932
O7	H10	0.964085
O7	B22	1.461943
O11	H12	0.986984
O13	H14	0.962796
O13	H15	0.973053
O16	H17	0.984119
O16	H18	0.963873
O19	H21	0.962491
O19	H20	0.977490
B22	F23	1.417003
B22	F24	1.395756
B22	F25	1.399496

Solvation input


CPCM Dielectric	-0.07604417Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02766309	Eh
Nuclear Repulsion	804.61048597	Eh
Electronic Energy	-1662.63814906	Eh
One Electron Energy	-2791.90449402	Eh
Two Electron Energy	1129.26634496	Eh
Potential Energy	-1710.73005880	Eh
Kinetic Energy	852.70239571	Eh
Virial Ratio	2.00624517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.60089	-19.71540	1.88549
y	4.27438	-3.02610	1.24828
z	1.93655	-3.47014	-1.53359
μ [Debye]			6.94481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02766309	Eh
Dispersion correction	-0.01018912	Eh
Final Single Point Energy	-857.9499975	Eh
CPCM Dielectric	-0.07604417	Eh
Nuclear Repulsion	804.61048597	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF22_orca
O	0.699277	1.482999	1.330362
H	1.499002	0.756603	1.417263
H	0.787559	1.967146	0.433304
H	2.776888	-0.425965	0.646070
O	0.992769	0.190857	-2.209858
H	0.876674	0.140844	-3.164659
O	-1.386066	-0.071828	1.141396
H	-0.143782	0.936049	1.264179
H	0.245642	-0.296786	-1.829367
H	-2.002059	0.178836	1.839379
O	2.409942	-0.257137	1.552858
H	1.818854	-1.022201	1.751429
O	0.468775	-2.117343	2.017404
H	0.505541	-2.707130	1.257288
H	-0.244888	-1.494530	1.794645
O	0.837575	2.591649	-0.963739
H	0.876034	1.780753	-1.520030
H	-0.041685	2.955544	-1.117143
O	3.317676	-0.633751	-0.939228
H	2.527391	-0.387048	-1.458915
H	3.939258	0.086120	-1.086912
B	-2.067637	-0.346866	-0.122365
F	-1.184280	-1.102235	-0.932917
F	-3.227296	-1.092934	0.093755
F	-2.392920	0.828798	-0.808364

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.083865
O1	H3	1.023184
O1	H8	1.007116
H4	O11	0.992682
O5	H6	0.963133
O5	H9	0.969932
O7	H10	0.964085
O7	B22	1.461943
O11	H12	0.986984
O13	H14	0.962796
O13	H15	0.973053
O16	H17	0.984119
O16	H18	0.963873
O19	H21	0.962491
O19	H20	0.977490
B22	F23	1.417003
B22	F24	1.395756
B22	F25	1.399496

Solvation input


CPCM Dielectric	-0.07604415Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02769064	Eh
Nuclear Repulsion	804.61048597	Eh
Electronic Energy	-1662.63817661	Eh
One Electron Energy	-2791.90640019	Eh
Two Electron Energy	1129.26822358	Eh
Potential Energy	-1710.73183290	Eh
Kinetic Energy	852.70414227	Eh
Virial Ratio	2.00624314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.60089	-19.71543	1.88546
y	4.27438	-3.02593	1.24845
z	1.93655	-3.47022	-1.53366
μ [Debye]			6.94508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02769064	Eh
Dispersion correction	-0.01018912	Eh
Final Single Point Energy	-857.95002505	Eh
CPCM Dielectric	-0.07604415	Eh
Nuclear Repulsion	804.61048597	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496409
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances