Bensultap_CONF349_gas

Title:	Bensultap_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343305
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_CONF349_gas
S	-1.122942	-0.970564	1.438498
S	2.262576	2.622863	1.085458
S	-1.638334	-1.684125	-0.457665
S	1.467871	3.048274	-0.808979
O	-0.671548	-1.233083	-1.442966
O	-3.045762	-1.358320	-0.570266
O	1.677955	1.926410	-1.703569
O	2.005702	4.359885	-1.103644
N	2.882624	-0.413833	0.625136
C	1.490319	-0.092918	0.796769
C	0.679479	-1.233573	1.436651
C	1.277867	1.191221	1.597424
C	3.615925	-0.805597	1.799812
C	3.168127	-1.226795	-0.528878
C	-1.456555	-3.440384	-0.294227
C	-0.274200	3.175669	-0.495355
C	-0.369004	-4.073636	-0.875658
C	-0.751417	4.296625	0.171528
C	-2.419332	-4.145023	0.415976
C	-1.116829	2.153574	-0.902211
C	-0.242250	-5.447967	-0.730652
C	-2.105906	4.383804	0.438633
C	-2.279366	-5.514332	0.551214
C	-2.472099	2.249128	-0.617515
C	-1.191803	-6.164239	-0.019548
C	-2.962698	3.360382	0.048955
H	1.089194	0.068514	-0.202115
H	0.898309	-2.191111	0.957314
H	0.930023	-1.360687	2.493226
H	0.221869	1.467326	1.596848
H	1.555987	1.059244	2.647286
H	3.457891	-0.098141	2.614953
H	4.683927	-0.789680	1.578423
H	3.378993	-1.813197	2.176121
H	2.680149	-0.806222	-1.407102
H	2.858341	-2.280985	-0.434163
H	4.242405	-1.224818	-0.719072
H	0.359556	-3.509394	-1.441931
H	-0.076635	5.086367	0.473341
H	-3.265824	-3.633371	0.853853
H	-0.731285	1.298644	-1.439304
H	0.598687	-5.957565	-1.180831
H	-2.495952	5.252458	0.951580
H	-3.022547	-6.077510	1.098880
H	-3.135207	1.447909	-0.913960
H	-1.088710	-7.235646	0.088658
H	-4.019567	3.432107	0.269065

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	S3	2.090510
S1	C11	1.821510
S2	C12	1.811452
S2	S4	2.097957
S3	O5	1.452216
S3	C15	1.773190
S3	O6	1.449028
S4	O7	1.450174
S4	O8	1.447900
S4	C16	1.774655
N9	C10	1.439082
N9	C13	1.439122
N9	C14	1.440197
C10	C12	1.528135
C10	H27	1.088453
C10	C11	1.538832
C11	H29	1.093289
C11	H28	1.092945
C12	H31	1.094065
C12	H30	1.091497
C13	H33	1.090823
C13	H34	1.101364
C13	H32	1.090836
C14	H36	1.102839
C14	H35	1.089166
C14	H37	1.090986
C15	C17	1.386303
C15	C19	1.388468
C16	C20	1.385725
C16	C18	1.388889
C17	C21	1.387760
C17	H38	1.081589
C18	H39	1.081718
C18	C22	1.383324
C19	C23	1.383072
C19	H40	1.081699
C20	H41	1.080749
C20	C24	1.388142
C21	C25	1.385772
C21	H42	1.081446
C22	C26	1.390444
C22	H43	1.081578
C23	C25	1.389583
C23	H44	1.081400
C24	C26	1.385552
C24	H45	1.081454
C25	H46	1.081781
C26	H47	1.081927

Total SCF energy

	Value	Units
Total Energy	-2608.95814475	Eh
Nuclear Repulsion	3309.23563673	Eh
Electronic Energy	-5918.19378147	Eh
One Electron Energy	-10171.59990347	Eh
Two Electron Energy	4253.40612200	Eh
Potential Energy	-5210.50288730	Eh
Kinetic Energy	2601.54474255	Eh
Virial Ratio	2.00284962
Dispersion correction	-0.032974132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.94814	-9.66324	-0.71510
y	-16.60876	13.98001	-2.62875
z	8.62315	-6.60652	2.01663
μ [Debye]			8.61535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.95814475	Eh
Final Single Point Energy	-2608.99111888
Nuclear Repulsion	3309.23563673	Eh
Dispersion correction	-0.032974132	Eh

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