/8H2O/8h2O-BF3/gas CONF16

Title:	/8H2O/8h2O-BF3/gas CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495737
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/gas CONF16_orca
B	0.445522	-1.258971	0.181991
F	0.022318	-0.722717	-1.077998
F	-0.232063	-2.449429	0.384184
F	1.813240	-1.434964	0.154311
O	0.086954	-0.325782	1.278726
H	0.599812	0.573543	1.323306
H	-0.954455	-0.184140	1.452051
H	3.442817	0.182043	0.030802
H	-2.170340	0.507998	-1.378809
O	-2.337317	0.001712	1.553780
H	-2.748581	-0.884081	1.452041
O	1.288791	1.876127	1.271980
H	0.794272	2.424314	0.642626
H	-2.574809	0.513464	0.748087
H	2.163050	1.716081	0.850546
O	3.458980	1.118116	-0.191711
H	3.042858	1.162496	-1.062799
O	-2.514059	1.242578	-0.864024
H	-1.800126	1.899420	-0.874077
O	-0.142630	2.894639	-1.007727
H	-0.162719	3.808610	-1.297453
H	0.427156	2.408875	-1.634764
O	1.456196	1.126068	-2.374251
H	1.005917	0.349053	-1.994286
H	1.564338	0.950805	-3.310991
O	-3.029257	-2.595636	1.066506
H	-3.098515	-3.137504	1.855626
H	-2.155589	-2.786312	0.702383

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.483995
B1	F4	1.379272
B1	F3	1.384628
B1	F2	1.433263
O5	H6	1.036241
O5	H7	1.065193
H8	O16	0.962292
H9	O18	0.960601
O10	H14	0.983582
O10	H11	0.981895
O12	H13	0.970126
O12	H15	0.983641
O16	H17	0.966396
O18	H19	0.970177
O20	H21	0.959003
O20	H22	0.976626
O23	H25	0.959111
O23	H24	0.975129
O26	H27	0.959754
O26	H28	0.965525

Total SCF energy

	Value	Units
Total Energy	-934.26804041	Eh
Nuclear Repulsion	953.19953221	Eh
Electronic Energy	-1887.46757262	Eh
One Electron Energy	-3194.21101866	Eh
Two Electron Energy	1306.74344604	Eh
Potential Energy	-1862.88901997	Eh
Kinetic Energy	928.62097955	Eh
Virial Ratio	2.00608113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57978	4.58504	0.00526
y	14.55311	-13.79772	0.75539
z	-2.01937	0.22279	-1.79659
μ [Debye]			4.95381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26804041	Eh
Dispersion correction	-0.01190585	Eh
Final Single Point Energy	-934.17923045	Eh
Nuclear Repulsion	953.19953221	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF16_orca
B	0.444253	-1.262120	0.180236
F	0.021374	-0.726838	-1.080302
F	-0.234330	-2.451792	0.383829
F	1.811652	-1.439561	0.152172
O	0.086980	-0.327451	1.275707
H	0.600323	0.571346	1.319996
H	-0.953789	-0.183119	1.449233
H	3.446906	0.185391	0.030350
H	-2.172614	0.513676	-1.384005
O	-2.336134	0.001020	1.553474
H	-2.749533	-0.883472	1.451486
O	1.284939	1.875562	1.271917
H	0.793435	2.424728	0.641018
H	-2.574232	0.514377	0.749136
H	2.161067	1.715196	0.854310
O	3.459981	1.121657	-0.190641
H	3.043952	1.165681	-1.061442
O	-2.513356	1.244807	-0.862679
H	-1.800186	1.902593	-0.874162
O	-0.141593	2.895868	-1.008564
H	-0.162975	3.809536	-1.298934
H	0.428691	2.409190	-1.634772
O	1.457400	1.126561	-2.372911
H	1.007180	0.348627	-1.993003
H	1.566976	0.951569	-3.309701
O	-3.030540	-2.598324	1.072326
H	-3.095155	-3.138920	1.861690
H	-2.158927	-2.789347	0.704303

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.483680
B1	F4	1.379149
B1	F3	1.384646
B1	F2	1.433286
O5	H6	1.036011
O5	H7	1.064962
H8	O16	0.962082
H9	O18	0.960437
O10	H14	0.983456
O10	H11	0.981645
O12	H13	0.970151
O12	H15	0.983724
O16	H17	0.966081
O18	H19	0.970271
O20	H21	0.958938
O20	H22	0.976840
O23	H25	0.959273
O23	H24	0.975812
O26	H27	0.958913
O26	H28	0.965215

Total SCF energy

	Value	Units
Total Energy	-934.26792447	Eh
Nuclear Repulsion	952.96330023	Eh
Electronic Energy	-1887.23122471	Eh
One Electron Energy	-3193.74883040	Eh
Two Electron Energy	1306.51760569	Eh
Potential Energy	-1862.89119852	Eh
Kinetic Energy	928.62327405	Eh
Virial Ratio	2.00607851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.56332	4.57383	0.01051
y	14.58846	-13.82102	0.76744
z	-2.01111	0.20824	-1.80287
μ [Debye]			4.98051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26792447	Eh
Dispersion correction	-0.01189857	Eh
Final Single Point Energy	-934.17923584	Eh
Nuclear Repulsion	952.96330023	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF16_orca
B	0.443354	-1.266776	0.175952
F	0.020008	-0.732717	-1.085033
F	-0.235077	-2.456315	0.381359
F	1.810682	-1.443745	0.147477
O	0.086264	-0.331368	1.270320
H	0.596685	0.568930	1.315276
H	-0.954292	-0.188205	1.445033
H	3.453062	0.188566	0.030135
H	-2.176791	0.522732	-1.388970
O	-2.334874	0.001791	1.551675
H	-2.749930	-0.882316	1.455907
O	1.279908	1.873693	1.270915
H	0.788911	2.424602	0.640997
H	-2.574168	0.511500	0.745538
H	2.157486	1.717377	0.855370
O	3.462362	1.125449	-0.187727
H	3.045828	1.170653	-1.058045
O	-2.513824	1.252214	-0.863138
H	-1.798054	1.907250	-0.871738
O	-0.139179	2.898290	-1.010468
H	-0.161031	3.811670	-1.301473
H	0.431099	2.409890	-1.635636
O	1.459593	1.126832	-2.369642
H	1.008298	0.347996	-1.991819
H	1.571760	0.953296	-3.306498
O	-3.032805	-2.602391	1.081575
H	-3.090485	-3.139594	1.873357
H	-2.163074	-2.792784	0.709386

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.483288
B1	F4	1.379027
B1	F3	1.384725
B1	F2	1.433361
O5	H6	1.035899
O5	H7	1.064790
H8	O16	0.961925
H9	O18	0.960330
O10	H14	0.983322
O10	H11	0.981371
O12	H13	0.970245
O12	H15	0.983491
O16	H17	0.965918
O18	H19	0.970295
O20	H21	0.958866
O20	H22	0.977029
O23	H25	0.959372
O23	H24	0.976219
O26	H27	0.958558
O26	H28	0.964990

Total SCF energy

	Value	Units
Total Energy	-934.26776809	Eh
Nuclear Repulsion	952.54241425	Eh
Electronic Energy	-1886.81018234	Eh
One Electron Energy	-3192.91238463	Eh
Two Electron Energy	1306.10220230	Eh
Potential Energy	-1862.89267436	Eh
Kinetic Energy	928.62490627	Eh
Virial Ratio	2.00607658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.55216	4.56672	0.01456
y	14.63208	-13.85487	0.77721
z	-1.97616	0.17597	-1.80020
μ [Debye]			4.98411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26776809	Eh
Dispersion correction	-0.01188814	Eh
Final Single Point Energy	-934.17925612	Eh
Nuclear Repulsion	952.54241425	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF16_orca
B	0.442752	-1.269159	0.171248
F	0.018849	-0.734185	-1.089228
F	-0.236328	-2.458288	0.377172
F	1.810079	-1.446095	0.142194
O	0.086187	-0.334132	1.266158
H	0.595768	0.566676	1.312105
H	-0.954299	-0.190913	1.441880
H	3.456024	0.191637	0.033771
H	-2.179806	0.528105	-1.392012
O	-2.334894	0.000405	1.549841
H	-2.751978	-0.882341	1.452581
O	1.276969	1.872763	1.270504
H	0.786544	2.423519	0.639984
H	-2.573747	0.513950	0.745936
H	2.155452	1.718167	0.857009
O	3.463259	1.128342	-0.185456
H	3.046194	1.171657	-1.055831
O	-2.514130	1.256325	-0.862559
H	-1.797887	1.910836	-0.872117
O	-0.138199	2.899602	-1.012094
H	-0.158468	3.813131	-1.302787
H	0.433339	2.410861	-1.635738
O	1.460624	1.127170	-2.367224
H	1.009928	0.347820	-1.990982
H	1.574923	0.954004	-3.303751
O	-3.033774	-2.606425	1.089838
H	-3.086466	-3.140098	1.885212
H	-2.165236	-2.796735	0.714445

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.483321
B1	F4	1.379034
B1	F3	1.384768
B1	F2	1.433419
O5	H6	1.035972
O5	H7	1.064895
H8	O16	0.962044
H9	O18	0.960415
O10	H14	0.983383
O10	H11	0.981152
O12	H13	0.970260
O12	H15	0.983163
O16	H17	0.966112
O18	H19	0.970299
O20	H21	0.958879
O20	H22	0.976962
O23	H25	0.959236
O23	H24	0.975741
O26	H27	0.959272
O26	H28	0.965140

Total SCF energy

	Value	Units
Total Energy	-934.26770654	Eh
Nuclear Repulsion	952.31840231	Eh
Electronic Energy	-1886.58610884	Eh
One Electron Energy	-3192.46978447	Eh
Two Electron Energy	1305.88367563	Eh
Potential Energy	-1862.89083783	Eh
Kinetic Energy	928.62313130	Eh
Virial Ratio	2.00607843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.53982	4.56060	0.02078
y	14.65477	-13.87007	0.78470
z	-1.93631	0.13902	-1.79730
μ [Debye]			4.98508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26770654	Eh
Dispersion correction	-0.01188266	Eh
Final Single Point Energy	-934.17926655	Eh
Nuclear Repulsion	952.31840231	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF16_orca
B	0.441328	-1.271120	0.164260
F	0.017374	-0.734351	-1.095380
F	-0.238758	-2.459733	0.369519
F	1.808610	-1.448377	0.134554
O	0.085681	-0.336892	1.260643
H	0.595690	0.563523	1.307976
H	-0.954485	-0.192418	1.436960
H	3.459120	0.194667	0.039361
H	-2.183753	0.535273	-1.395798
O	-2.335617	-0.001250	1.546322
H	-2.753520	-0.884064	1.453788
O	1.273316	1.871961	1.270575
H	0.784450	2.422735	0.638885
H	-2.575721	0.511372	0.742249
H	2.153239	1.718677	0.860128
O	3.463032	1.131079	-0.181567
H	3.045837	1.171545	-1.052217
O	-2.514328	1.262051	-0.861888
H	-1.797222	1.915578	-0.872852
O	-0.136233	2.901339	-1.013219
H	-0.153459	3.814768	-1.304551
H	0.434096	2.410691	-1.636445
O	1.463813	1.127765	-2.364296
H	1.010183	0.348935	-1.991414
H	1.580630	0.955848	-3.300641
O	-3.033781	-2.611100	1.101434
H	-3.080583	-3.138584	1.901865
H	-2.167308	-2.803202	0.721871

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.483685
B1	F4	1.379044
B1	F3	1.384720
B1	F2	1.433370
O5	H6	1.035904
O5	H7	1.064850
H8	O16	0.962129
H9	O18	0.960493
O10	H14	0.983344
O10	H11	0.981104
O12	H13	0.970244
O12	H15	0.982969
O16	H17	0.966292
O18	H19	0.970288
O20	H21	0.958918
O20	H22	0.976945
O23	H25	0.959137
O23	H24	0.975396
O26	H27	0.959750
O26	H28	0.965270

Total SCF energy

	Value	Units
Total Energy	-934.26766578	Eh
Nuclear Repulsion	952.13448856	Eh
Electronic Energy	-1886.40215435	Eh
One Electron Energy	-3192.11067973	Eh
Two Electron Energy	1305.70852538	Eh
Potential Energy	-1862.88956013	Eh
Kinetic Energy	928.62189435	Eh
Virial Ratio	2.00607973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.52110	4.54769	0.02659
y	14.66876	-13.88261	0.78615
z	-1.87530	0.08220	-1.79310
μ [Debye]			4.97696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26766578	Eh
Dispersion correction	-0.01187762	Eh
Final Single Point Energy	-934.17927373	Eh
Nuclear Repulsion	952.13448856	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF16_orca
B	0.439712	-1.271357	0.157806
F	0.016388	-0.732795	-1.101153
F	-0.240550	-2.460076	0.360934
F	1.806993	-1.448454	0.128306
O	0.084050	-0.338614	1.256085
H	0.593668	0.561784	1.305123
H	-0.955808	-0.194618	1.432567
H	3.460266	0.194920	0.043577
H	-2.185364	0.539927	-1.398806
O	-2.337001	-0.002782	1.543031
H	-2.754731	-0.885748	1.451423
O	1.271169	1.870955	1.270615
H	0.782596	2.422274	0.639134
H	-2.576765	0.510926	0.739617
H	2.151723	1.719072	0.860855
O	3.462680	1.131134	-0.177754
H	3.044388	1.170687	-1.047954
O	-2.515553	1.265175	-0.862828
H	-1.797948	1.918268	-0.871342
O	-0.135975	2.902158	-1.014608
H	-0.149203	3.816158	-1.304504
H	0.437744	2.412043	-1.635200
O	1.466497	1.129102	-2.363728
H	1.012014	0.350062	-1.991794
H	1.585866	0.956870	-3.299723
O	-3.032768	-2.615064	1.113151
H	-3.074471	-3.137154	1.917077
H	-2.168034	-2.808047	0.730232

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.484157
B1	F4	1.379018
B1	F3	1.384583
B1	F2	1.433259
O5	H6	1.035776
O5	H7	1.064512
H8	O16	0.962024
H9	O18	0.960355
O10	H14	0.983289
O10	H11	0.981081
O12	H13	0.970270
O12	H15	0.983030
O16	H17	0.966323
O18	H19	0.970340
O20	H21	0.958963
O20	H22	0.976985
O23	H25	0.959166
O23	H24	0.975599
O26	H27	0.959486
O26	H28	0.965212

Total SCF energy

	Value	Units
Total Energy	-934.26765341	Eh
Nuclear Repulsion	952.03719145	Eh
Electronic Energy	-1886.30484486	Eh
One Electron Energy	-3191.91262472	Eh
Two Electron Energy	1305.60777986	Eh
Potential Energy	-1862.88963989	Eh
Kinetic Energy	928.62198647	Eh
Virial Ratio	2.00607962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.50016	4.53598	0.03581
y	14.67117	-13.88408	0.78708
z	-1.81258	0.03012	-1.78246
μ [Debye]			4.95353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26765341	Eh
Dispersion correction	-0.01187578	Eh
Final Single Point Energy	-934.17927961	Eh
Nuclear Repulsion	952.03719145	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF16_orca
B	0.436315	-1.271038	0.145274
F	0.014889	-0.728070	-1.112164
F	-0.244583	-2.459899	0.343142
F	1.803561	-1.448182	0.117273
O	0.079917	-0.341711	1.247114
H	0.588364	0.558811	1.300268
H	-0.959437	-0.199554	1.424055
H	3.461115	0.194442	0.051135
H	-2.187872	0.547847	-1.406323
O	-2.340219	-0.005452	1.536810
H	-2.757584	-0.888814	1.447099
O	1.268021	1.868118	1.272130
H	0.780330	2.421377	0.641660
H	-2.580332	0.509746	0.734540
H	2.149399	1.717562	0.863041
O	3.461103	1.130356	-0.170867
H	3.043615	1.167922	-1.041477
O	-2.517105	1.269368	-0.864880
H	-1.800107	1.923187	-0.871643
O	-0.132509	2.904241	-1.014429
H	-0.141939	3.818518	-1.303657
H	0.439021	2.413119	-1.636295
O	1.473588	1.132381	-2.361968
H	1.014510	0.353082	-1.994654
H	1.598849	0.961988	-3.297709
O	-3.030082	-2.622509	1.137294
H	-3.060210	-3.133419	1.948543
H	-2.169121	-2.816437	0.746868

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.484830
B1	F4	1.378958
B1	F3	1.384256
B1	F2	1.433026
O5	H6	1.035511
O5	H7	1.063848
H8	O16	0.961884
H9	O18	0.960285
O10	H14	0.983219
O10	H11	0.981107
O12	H13	0.970273
O12	H15	0.983284
O16	H17	0.966266
O18	H19	0.970367
O20	H21	0.958981
O20	H22	0.977018
O23	H25	0.959341
O23	H24	0.976206
O26	H27	0.959198
O26	H28	0.965036

Total SCF energy

	Value	Units
Total Energy	-934.26764024	Eh
Nuclear Repulsion	951.92902255	Eh
Electronic Energy	-1886.19666278	Eh
One Electron Energy	-3191.70248655	Eh
Two Electron Energy	1305.50582377	Eh
Potential Energy	-1862.89095436	Eh
Kinetic Energy	928.62331412	Eh
Virial Ratio	2.00607817

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46645	4.50954	0.04309
y	14.66855	-13.87896	0.78959
z	-1.70116	-0.07190	-1.77306
μ [Debye]			4.93466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26764024	Eh
Dispersion correction	-0.01187204	Eh
Final Single Point Energy	-934.17928104	Eh
Nuclear Repulsion	951.92902255	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF16_orca
B	0.436315	-1.271038	0.145274
F	0.014889	-0.728070	-1.112164
F	-0.244583	-2.459899	0.343142
F	1.803561	-1.448182	0.117273
O	0.079917	-0.341711	1.247114
H	0.588364	0.558811	1.300268
H	-0.959437	-0.199554	1.424055
H	3.461115	0.194442	0.051135
H	-2.187872	0.547847	-1.406323
O	-2.340219	-0.005452	1.536810
H	-2.757584	-0.888814	1.447099
O	1.268021	1.868118	1.272130
H	0.780330	2.421377	0.641660
H	-2.580332	0.509746	0.734540
H	2.149399	1.717562	0.863041
O	3.461103	1.130356	-0.170867
H	3.043615	1.167922	-1.041477
O	-2.517105	1.269368	-0.864880
H	-1.800107	1.923187	-0.871643
O	-0.132509	2.904241	-1.014429
H	-0.141939	3.818518	-1.303657
H	0.439021	2.413119	-1.636295
O	1.473588	1.132381	-2.361968
H	1.014510	0.353082	-1.994654
H	1.598849	0.961988	-3.297709
O	-3.030082	-2.622509	1.137294
H	-3.060210	-3.133419	1.948543
H	-2.169121	-2.816437	0.746868

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.484830
B1	F4	1.378958
B1	F3	1.384256
B1	F2	1.433026
O5	H6	1.035511
O5	H7	1.063848
H8	O16	0.961884
H9	O18	0.960285
O10	H14	0.983219
O10	H11	0.981107
O12	H13	0.970273
O12	H15	0.983284
O16	H17	0.966266
O18	H19	0.970367
O20	H21	0.958981
O20	H22	0.977018
O23	H25	0.959341
O23	H24	0.976206
O26	H27	0.959198
O26	H28	0.965036

Total SCF energy

	Value	Units
Total Energy	-934.26763500	Eh
Nuclear Repulsion	951.92902255	Eh
Electronic Energy	-1886.19665755	Eh
One Electron Energy	-3191.70219058	Eh
Two Electron Energy	1305.50553303	Eh
Potential Energy	-1862.89062370	Eh
Kinetic Energy	928.62298870	Eh
Virial Ratio	2.00607851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46645	4.50945	0.04300
y	14.66855	-13.87896	0.78958
z	-1.70116	-0.07199	-1.77315
μ [Debye]			4.93486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.267635	Eh
Dispersion correction	-0.01187204	Eh
Final Single Point Energy	-934.17927581	Eh
Nuclear Repulsion	951.92902255	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges