Bensultap_CONF34_gas

Title:	Bensultap_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343307
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_CONF34_gas
S	1.457419	-2.292959	-1.457885
S	0.535502	0.592037	2.397629
S	-0.562949	-1.870688	-1.786803
S	-0.128899	2.566158	2.094944
O	-0.838253	-2.497696	-3.061890
O	-0.808319	-0.457236	-1.565699
O	1.011842	3.459595	2.152993
O	-1.238219	2.666362	3.018680
N	3.235285	0.182686	-0.699703
C	2.036117	-0.025980	0.080884
C	1.696950	-1.511046	0.161505
C	2.115328	0.576944	1.493134
C	4.482972	-0.183118	-0.074301
C	3.298638	1.465784	-1.351524
C	-1.403126	-2.766305	-0.505108
C	-0.754887	2.588161	0.439755
C	-1.603641	-4.130818	-0.664581
C	0.034400	3.099112	-0.579075
C	-1.833709	-2.093115	0.628507
C	-2.032096	2.102406	0.199030
C	-2.244427	-4.832492	0.341296
C	-0.464578	3.100227	-1.872176
C	-2.467171	-2.811707	1.632041
C	-2.516418	2.113620	-1.096094
C	-2.671536	-4.175329	1.488637
C	-1.733139	2.605944	-2.129939
H	1.218838	0.465392	-0.450271
H	2.507212	-2.080105	0.623905
H	0.819179	-1.690023	0.786151
H	2.799067	0.011385	2.130695
H	2.496221	1.599948	1.471217
H	4.428940	-1.182319	0.359834
H	4.818536	0.505682	0.715405
H	5.269143	-0.214058	-0.829816
H	3.431470	2.319704	-0.667592
H	2.390141	1.631918	-1.930445
H	4.137626	1.479423	-2.048523
H	-1.268393	-4.635022	-1.560945
H	1.016162	3.500095	-0.368338
H	-1.674017	-1.027957	0.731632
H	-2.641843	1.728570	1.010489
H	-2.413146	-5.894972	0.229644
H	0.139636	3.494425	-2.678112
H	-2.802417	-2.300756	2.524368
H	-3.506823	1.731736	-1.300961
H	-3.168263	-4.731088	2.272708
H	-2.113666	2.601283	-3.142178

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	1.814163
S1	S3	2.090069
S2	S4	2.104804
S2	C12	1.820491
S3	O6	1.451530
S3	C15	1.775041
S3	O5	1.447335
S4	O7	1.450134
S4	O8	1.447038
S4	C16	1.769745
N9	C10	1.445981
N9	C13	1.442797
N9	C14	1.440564
C10	C11	1.525436
C10	H27	1.091566
C10	C12	1.537609
C11	H28	1.092779
C11	H29	1.092107
C12	H31	1.091832
C12	H30	1.092630
C13	H33	1.100311
C13	H34	1.090791
C13	H32	1.090777
C14	H35	1.102083
C14	H37	1.090823
C14	H36	1.090008
C15	C17	1.388356
C15	C19	1.386964
C16	C20	1.387505
C16	C18	1.386384
C17	C21	1.383742
C17	H38	1.081703
C18	H39	1.081228
C18	C22	1.386034
C19	C23	1.387346
C19	H40	1.081988
C20	C24	1.382765
C20	H41	1.081670
C21	C25	1.389488
C21	H42	1.081571
C22	C26	1.385642
C22	H43	1.081665
C23	C25	1.386288
C23	H44	1.081531
C24	C26	1.387352
C24	H45	1.081068
C25	H46	1.081838
C26	H47	1.081411

Total SCF energy

	Value	Units
Total Energy	-2608.95863265	Eh
Nuclear Repulsion	3359.36691742	Eh
Electronic Energy	-5968.32555007	Eh
One Electron Energy	-10271.56177879	Eh
Two Electron Energy	4303.23622872	Eh
Potential Energy	-5210.50917328	Eh
Kinetic Energy	2601.55054063	Eh
Virial Ratio	2.00284757
Dispersion correction	-0.033942527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.84115	-14.43236	0.40879
y	-0.61164	-0.72030	-1.33194
z	-2.70748	2.65557	-0.05191
μ [Debye]			3.54384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.95863265	Eh
Final Single Point Energy	-2608.99257518
Nuclear Repulsion	3359.36691742	Eh
Dispersion correction	-0.033942527	Eh

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