Bensultap_CONF85_gas

Title:	Bensultap_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343302
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO4S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Bensultap_CONF85_gas
S	2.602709	-2.525892	-0.573357
S	-0.211939	0.267637	1.996681
S	0.977719	-3.337852	-1.620760
S	-0.249147	2.352884	2.162377
O	1.238238	-4.759391	-1.578661
O	0.810420	-2.607194	-2.862644
O	1.104743	2.873025	2.227914
O	-1.187755	2.556444	3.245942
N	1.090688	1.317369	-0.812039
C	1.277978	-0.033700	-0.333584
C	2.459363	-0.762631	-0.991172
C	1.368627	-0.070154	1.184703
C	0.358244	1.399855	-2.053380
C	2.266762	2.155228	-0.816602
C	-0.448091	-2.996802	-0.611784
C	-1.014333	2.985933	0.683678
C	-1.516376	-2.307715	-1.164732
C	-2.182773	2.409960	0.210904
C	-0.479379	-3.459222	0.695992
C	-0.500335	4.141607	0.119868
C	-2.630943	-2.058738	-0.377482
C	-2.828554	2.987295	-0.869201
C	-1.594120	-3.195239	1.472832
C	-1.162050	4.716856	-0.955642
C	-2.667784	-2.495432	0.936990
C	-2.321262	4.141022	-1.451870
H	0.369892	-0.572740	-0.602807
H	2.420880	-0.673947	-2.077412
H	3.417505	-0.345589	-0.669538
H	1.628122	-1.072776	1.531223
H	2.124553	0.606912	1.585278
H	0.900218	1.005717	-2.925937
H	0.113009	2.441844	-2.260512
H	-0.583251	0.856727	-1.968950
H	2.985462	1.911806	-1.612594
H	2.786387	2.111740	0.139419
H	1.965287	3.193302	-0.961111
H	-1.475875	-1.962324	-2.188618
H	-2.573598	1.507475	0.662749
H	0.358527	-4.006236	1.108346
H	0.405298	4.586064	0.508581
H	-3.471400	-1.522288	-0.796903
H	-3.735019	2.539171	-1.253678
H	-1.627289	-3.538050	2.497747
H	-0.768987	5.619570	-1.403978
H	-3.534564	-2.290134	1.550539
H	-2.831977	4.590762	-2.292876

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.817748
S1	S3	2.096884
S2	C12	1.808756
S2	S4	2.092151
S3	O5	1.445827
S3	O6	1.450561
S3	C15	1.779686
S4	C16	1.781239
S4	O8	1.447942
S4	O7	1.451847
N9	C10	1.445470
N9	C14	1.444015
N9	C13	1.443678
C10	C12	1.521427
C10	H27	1.089801
C10	C11	1.536045
C11	H29	1.093347
C11	H28	1.090533
C12	H30	1.092092
C12	H31	1.091010
C13	H32	1.100198
C13	H33	1.090314
C13	H34	1.090197
C14	H36	1.088980
C14	H37	1.090581
C14	H35	1.099721
C15	C17	1.386299
C15	C19	1.387476
C16	C20	1.384795
C16	C18	1.385825
C17	C21	1.387087
C17	H38	1.081332
C18	H39	1.082306
C18	C22	1.384549
C19	C23	1.384130
C19	H40	1.082288
C20	C24	1.387624
C20	H41	1.081116
C21	C25	1.385603
C21	H42	1.081693
C22	C26	1.388501
C22	H43	1.081812
C23	H44	1.081236
C23	C25	1.389104
C24	C26	1.386218
C24	H45	1.081849
C25	H46	1.081618
C26	H47	1.081844

Total SCF energy

	Value	Units
Total Energy	-2608.95603321	Eh
Nuclear Repulsion	3375.24126296	Eh
Electronic Energy	-5984.19729617	Eh
One Electron Energy	-10302.59690218	Eh
Two Electron Energy	4318.39960601	Eh
Potential Energy	-5210.52880369	Eh
Kinetic Energy	2601.57277048	Eh
Virial Ratio	2.00283800
Dispersion correction	-0.036578836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38956	0.60447	-0.78508
y	14.61692	-13.80590	0.81102
z	-10.98557	10.15697	-0.82860
μ [Debye]			3.55915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.95603321	Eh
Final Single Point Energy	-2608.99261205
Nuclear Repulsion	3375.24126296	Eh
Dispersion correction	-0.036578836	Eh

Report data

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