/7H2O/7H2O-solo/water CONF64

Title:	/7H2O/7H2O-solo/water CONF64_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496135
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF64_orca
O	-0.904036	0.900269	-1.708031
H	-1.234954	1.177189	-2.568441
H	-1.654303	0.445962	-1.255933
H	2.231830	0.211544	-0.442024
O	-1.000005	-0.269507	1.835167
H	-0.384783	-0.977152	1.549623
O	-2.777556	-0.358788	-0.222833
H	-2.195751	-0.368512	0.574830
H	-0.576800	0.559566	1.538248
H	-3.452828	0.298824	-0.025474
O	2.657800	0.762754	0.245608
H	2.697362	0.186292	1.013392
O	1.171241	-0.801972	-1.469150
H	1.480043	-1.124983	-2.321593
H	0.402814	-0.212877	-1.654031
O	0.718896	-2.209840	0.862554
H	0.869560	-1.810074	-0.015830
H	0.179134	-2.985782	0.696462
O	0.213128	2.045601	0.749611
H	1.112292	1.672916	0.639342
H	-0.204640	1.886589	-0.110267

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	H3	0.986756
O1	H2	0.962547
H4	O11	0.978836
O5	H6	0.980201
O5	H9	0.977049
O7	H8	0.987349
O7	H10	0.963014
O11	H12	0.960919
O13	H14	0.962473
O13	H15	0.985745
O16	H18	0.959696
O16	H17	0.976766
O19	H20	0.979566
O19	H21	0.969126

Solvation input


CPCM Dielectric	-0.06504419Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00912891	Eh
Nuclear Repulsion	394.15241008	Eh
Electronic Energy	-928.16153899	Eh
One Electron Energy	-1521.13119430	Eh
Two Electron Energy	592.96965531	Eh
Potential Energy	-1064.66827896	Eh
Kinetic Energy	530.65915005	Eh
Virial Ratio	2.00631286

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74077	0.07532	-0.66545
y	-0.98013	-0.16012	-1.14026
z	-2.47007	-0.43696	-2.90703
μ [Debye]			8.11540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00912891	Eh
Dispersion correction	-0.00762188	Eh
Final Single Point Energy	-533.95791916	Eh
CPCM Dielectric	-0.06504419	Eh
Nuclear Repulsion	394.15241008	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF64_orca
O	-0.906109	0.896338	-1.706798
H	-1.236894	1.171190	-2.567459
H	-1.655965	0.442397	-1.253784
H	2.237870	0.205593	-0.435713
O	-1.003244	-0.270392	1.830286
H	-0.385247	-0.975870	1.546882
O	-2.777010	-0.355733	-0.222543
H	-2.195200	-0.367780	0.574271
H	-0.571679	0.558938	1.545455
H	-3.448743	0.303632	-0.023057
O	2.655521	0.767320	0.247974
H	2.711281	0.191510	1.016927
O	1.169438	-0.798847	-1.469377
H	1.479220	-1.128697	-2.318523
H	0.404947	-0.207085	-1.660571
O	0.717355	-2.213428	0.863048
H	0.877279	-1.809309	-0.011976
H	0.167719	-2.982176	0.685865
O	0.209300	2.038202	0.750585
H	1.109095	1.674847	0.629248
H	-0.210491	1.887371	-0.109520

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	H3	0.986696
O1	H2	0.962133
H4	O11	0.978467
O5	H6	0.979764
O5	H9	0.977326
O7	H8	0.986692
O7	H10	0.962176
O11	H12	0.962266
O13	H14	0.962193
O13	H15	0.985487
O16	H18	0.961492
O16	H17	0.977013
O19	H20	0.977947
O19	H21	0.968894

Solvation input


CPCM Dielectric	-0.06462623Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00934967	Eh
Nuclear Repulsion	394.35360009	Eh
Electronic Energy	-928.36294976	Eh
One Electron Energy	-1521.56083975	Eh
Two Electron Energy	593.19788998	Eh
Potential Energy	-1064.67622426	Eh
Kinetic Energy	530.66687459	Eh
Virial Ratio	2.00629863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70527	0.07647	-0.62880
y	-0.96750	-0.15526	-1.12276
z	-2.47070	-0.42943	-2.90014
μ [Debye]			8.06466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00934967	Eh
Dispersion correction	-0.00762296	Eh
Final Single Point Energy	-533.95807153	Eh
CPCM Dielectric	-0.06462623	Eh
Nuclear Repulsion	394.35360009	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF64_orca
O	-0.907526	0.890360	-1.707634
H	-1.239352	1.162648	-2.568414
H	-1.657425	0.438992	-1.251072
H	2.241616	0.210373	-0.430913
O	-1.004898	-0.271008	1.827871
H	-0.386350	-0.975333	1.543640
O	-2.775176	-0.351239	-0.220689
H	-2.192196	-0.363909	0.575421
H	-0.571167	0.558067	1.543725
H	-3.443251	0.310988	-0.020179
O	2.658731	0.775522	0.249708
H	2.726327	0.198733	1.017953
O	1.171580	-0.794889	-1.468763
H	1.479059	-1.132883	-2.315343
H	0.403015	-0.209003	-1.662675
O	0.717099	-2.219020	0.861642
H	0.879613	-1.806641	-0.009110
H	0.153690	-2.976782	0.673256
O	0.205913	2.033547	0.751312
H	1.103515	1.667106	0.629784
H	-0.214380	1.882392	-0.108309

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	H3	0.987183
O1	H2	0.961869
H4	O11	0.978071
O5	H6	0.979522
O5	H9	0.977869
O7	H8	0.986822
O7	H10	0.961807
O11	H12	0.963045
O13	H14	0.962019
O13	H15	0.985676
O16	H18	0.962872
O16	H17	0.977075
O19	H20	0.977107
O19	H21	0.968732

Solvation input


CPCM Dielectric	-0.06473379Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00942679	Eh
Nuclear Repulsion	394.41791206	Eh
Electronic Energy	-928.42733885	Eh
One Electron Energy	-1521.67486480	Eh
Two Electron Energy	593.24752595	Eh
Potential Energy	-1064.67978335	Eh
Kinetic Energy	530.67035655	Eh
Virial Ratio	2.00629217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70645	0.07664	-0.62982
y	-0.96704	-0.14973	-1.11676
z	-2.47139	-0.42188	-2.89327
μ [Debye]			8.04384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00942679	Eh
Dispersion correction	-0.00762755	Eh
Final Single Point Energy	-533.95811014	Eh
CPCM Dielectric	-0.06473379	Eh
Nuclear Repulsion	394.41791206	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF64_orca
O	-0.910071	0.880293	-1.709870
H	-1.243889	1.148054	-2.571242
H	-1.659296	0.430700	-1.248266
H	2.249237	0.219865	-0.426353
O	-1.007957	-0.272862	1.825991
H	-0.389133	-0.976675	1.541928
O	-2.773986	-0.343075	-0.217156
H	-2.188439	-0.360729	0.578190
H	-0.572530	0.555819	1.540793
H	-3.434685	0.325986	-0.014264
O	2.664296	0.788917	0.251634
H	2.747229	0.211326	1.018021
O	1.176387	-0.790125	-1.465819
H	1.478858	-1.140161	-2.309329
H	0.404014	-0.209193	-1.662352
O	0.712960	-2.228034	0.857333
H	0.883351	-1.804646	-0.006809
H	0.131661	-2.968934	0.651899
O	0.199179	2.022559	0.753872
H	1.099904	1.664232	0.630572
H	-0.218664	1.874706	-0.107578

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	H3	0.988206
O1	H2	0.961817
H4	O11	0.977630
O5	H6	0.979279
O5	H9	0.978594
O7	H8	0.987802
O7	H10	0.961941
O11	H12	0.963244
O13	H14	0.962041
O13	H15	0.986239
O16	H18	0.963870
O16	H17	0.977257
O19	H20	0.977193
O19	H21	0.968788

Solvation input


CPCM Dielectric	-0.06465020Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00952801	Eh
Nuclear Repulsion	394.48348524	Eh
Electronic Energy	-928.49301325	Eh
One Electron Energy	-1521.79859446	Eh
Two Electron Energy	593.30558121	Eh
Potential Energy	-1064.67829662	Eh
Kinetic Energy	530.66876861	Eh
Virial Ratio	2.00629538

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69418	0.07917	-0.61502
y	-0.95305	-0.13998	-1.09304
z	-2.47774	-0.41177	-2.88951
μ [Debye]			8.00656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00952801	Eh
Dispersion correction	-0.00763086	Eh
Final Single Point Energy	-533.95814327	Eh
CPCM Dielectric	-0.0646502	Eh
Nuclear Repulsion	394.48348524	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF64_orca
O	-0.911453	0.870567	-1.712990
H	-1.247043	1.134184	-2.575085
H	-1.661294	0.425990	-1.245612
H	2.257058	0.230372	-0.425565
O	-1.009722	-0.274224	1.825966
H	-0.393364	-0.980125	1.542230
O	-2.774050	-0.336329	-0.212937
H	-2.187302	-0.357441	0.582676
H	-0.572534	0.553509	1.538326
H	-3.428498	0.339463	-0.010498
O	2.669775	0.801861	0.251441
H	2.761592	0.224829	1.016544
O	1.182765	-0.786538	-1.461472
H	1.479522	-1.145485	-2.303319
H	0.405642	-0.211347	-1.658151
O	0.705640	-2.235088	0.851008
H	0.883712	-1.804142	-0.007991
H	0.115998	-2.964895	0.633716
O	0.193852	2.014406	0.755383
H	1.097904	1.661950	0.635661
H	-0.219781	1.866506	-0.108145

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	H3	0.989117
O1	H2	0.961937
H4	O11	0.977380
O5	H6	0.979132
O5	H9	0.979292
O7	H8	0.988797
O7	H10	0.962278
O11	H12	0.962694
O13	H14	0.962088
O13	H15	0.986634
O16	H18	0.963074
O16	H17	0.977396
O19	H20	0.977685
O19	H21	0.968838

Solvation input


CPCM Dielectric	-0.06460733Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00959955	Eh
Nuclear Repulsion	394.50750819	Eh
Electronic Energy	-928.51710774	Eh
One Electron Energy	-1521.83903223	Eh
Two Electron Energy	593.32192449	Eh
Potential Energy	-1064.67670506	Eh
Kinetic Energy	530.66710551	Eh
Virial Ratio	2.00629866

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68420	0.08215	-0.60205
y	-0.94551	-0.13317	-1.07869
z	-2.47878	-0.40663	-2.88541
μ [Debye]			7.97802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00959955	Eh
Dispersion correction	-0.00763174	Eh
Final Single Point Energy	-533.95817059	Eh
CPCM Dielectric	-0.06460733	Eh
Nuclear Repulsion	394.50750819	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF64_orca
O	-0.913334	0.854513	-1.716693
H	-1.250682	1.109649	-2.580916
H	-1.662378	0.412669	-1.243523
H	2.269371	0.248632	-0.425221
O	-1.010946	-0.278494	1.827392
H	-0.398720	-0.987107	1.541856
O	-2.777036	-0.324955	-0.204179
H	-2.187871	-0.351479	0.591152
H	-0.573498	0.548979	1.536251
H	-3.419828	0.363274	-0.003868
O	2.677873	0.824854	0.250025
H	2.785244	0.249017	1.013372
O	1.194887	-0.780780	-1.451952
H	1.481965	-1.154077	-2.291138
H	0.411369	-0.213747	-1.649209
O	0.691260	-2.248891	0.838347
H	0.883443	-1.802603	-0.010590
H	0.086103	-2.958956	0.600840
O	0.186325	2.000531	0.757903
H	1.096953	1.662391	0.639811
H	-0.222095	1.854607	-0.108506

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	H3	0.990042
O1	H2	0.962174
H4	O11	0.977171
O5	H6	0.979022
O5	H9	0.980222
O7	H8	0.990137
O7	H10	0.962790
O11	H12	0.962193
O13	H14	0.962288
O13	H15	0.987085
O16	H18	0.962713
O16	H17	0.978162
O19	H20	0.978533
O19	H21	0.968899

Solvation input


CPCM Dielectric	-0.06460835Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00970432	Eh
Nuclear Repulsion	394.50856749	Eh
Electronic Energy	-928.51827181	Eh
One Electron Energy	-1521.83423051	Eh
Two Electron Energy	593.31595870	Eh
Potential Energy	-1064.67246368	Eh
Kinetic Energy	530.66275936	Eh
Virial Ratio	2.00630710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66479	0.08880	-0.57599
y	-0.92584	-0.12261	-1.04845
z	-2.48990	-0.40324	-2.89314
μ [Debye]			7.95761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00970432	Eh
Dispersion correction	-0.00763168	Eh
Final Single Point Energy	-533.95819425	Eh
CPCM Dielectric	-0.06460835	Eh
Nuclear Repulsion	394.50856749	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF64_orca
O	-0.912243	0.851836	-1.716758
H	-1.248720	1.105597	-2.581688
H	-1.662511	0.413582	-1.242956
H	2.270406	0.251048	-0.426846
O	-1.009483	-0.279264	1.828961
H	-0.400280	-0.989853	1.541587
O	-2.779776	-0.324710	-0.201960
H	-2.190731	-0.351267	0.593095
H	-0.571170	0.547574	1.537764
H	-3.421317	0.364790	-0.003269
O	2.678009	0.828651	0.248008
H	2.785540	0.254327	1.012097
O	1.197861	-0.781203	-1.448669
H	1.484858	-1.153930	-2.287777
H	0.414504	-0.214416	-1.645997
O	0.686278	-2.249980	0.834021
H	0.879743	-1.803868	-0.014234
H	0.083674	-2.960470	0.597803
O	0.187431	2.001484	0.757224
H	1.098068	1.663788	0.639218
H	-0.221738	1.854313	-0.108480

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	H3	0.989675
O1	H2	0.962141
H4	O11	0.977340
O5	H6	0.979106
O5	H9	0.980089
O7	H8	0.989844
O7	H10	0.962530
O11	H12	0.961896
O13	H14	0.961974
O13	H15	0.986830
O16	H18	0.961107
O16	H17	0.977743
O19	H20	0.978378
O19	H21	0.968773

Solvation input


CPCM Dielectric	-0.06464854Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00970580	Eh
Nuclear Repulsion	394.49937213	Eh
Electronic Energy	-928.50907793	Eh
One Electron Energy	-1521.81378667	Eh
Two Electron Energy	593.30470874	Eh
Potential Energy	-1064.67881123	Eh
Kinetic Energy	530.66910543	Eh
Virial Ratio	2.00629507

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66242	0.09010	-0.57231
y	-0.92593	-0.12375	-1.04967
z	-2.48987	-0.40771	-2.89758
μ [Debye]			7.96736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0097058	Eh
Dispersion correction	-0.00762976	Eh
Final Single Point Energy	-533.95820765	Eh
CPCM Dielectric	-0.06464854	Eh
Nuclear Repulsion	394.49937213	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF64_orca
O	-0.912243	0.851836	-1.716758
H	-1.248720	1.105597	-2.581688
H	-1.662511	0.413582	-1.242956
H	2.270406	0.251048	-0.426846
O	-1.009483	-0.279264	1.828961
H	-0.400280	-0.989853	1.541587
O	-2.779776	-0.324710	-0.201960
H	-2.190731	-0.351267	0.593095
H	-0.571170	0.547574	1.537764
H	-3.421317	0.364790	-0.003269
O	2.678009	0.828651	0.248008
H	2.785540	0.254327	1.012097
O	1.197861	-0.781203	-1.448669
H	1.484858	-1.153930	-2.287777
H	0.414504	-0.214416	-1.645997
O	0.686278	-2.249980	0.834021
H	0.879743	-1.803868	-0.014234
H	0.083674	-2.960470	0.597803
O	0.187431	2.001484	0.757224
H	1.098068	1.663788	0.639218
H	-0.221738	1.854313	-0.108480

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	H3	0.989675
O1	H2	0.962141
H4	O11	0.977340
O5	H6	0.979106
O5	H9	0.980089
O7	H8	0.989844
O7	H10	0.962530
O11	H12	0.961896
O13	H14	0.961974
O13	H15	0.986830
O16	H18	0.961107
O16	H17	0.977743
O19	H20	0.978378
O19	H21	0.968773

Solvation input


CPCM Dielectric	-0.06464944Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00968486	Eh
Nuclear Repulsion	394.49937213	Eh
Electronic Energy	-928.50905699	Eh
One Electron Energy	-1521.81266576	Eh
Two Electron Energy	593.30360877	Eh
Potential Energy	-1064.67735361	Eh
Kinetic Energy	530.66766874	Eh
Virial Ratio	2.00629776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66242	0.09013	-0.57228
y	-0.92593	-0.12390	-1.04983
z	-2.48987	-0.40778	-2.89766
μ [Debye]			7.96767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00968486	Eh
Dispersion correction	-0.00762976	Eh
Final Single Point Energy	-533.95818672	Eh
CPCM Dielectric	-0.06464944	Eh
Nuclear Repulsion	394.49937213	Eh

Report data

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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