benthiavalicarb_CONF650_gas

Title:	benthiavalicarb_CONF650_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399422
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF650_gas
S	1.264845	-0.449274	-0.708414
F	6.259781	0.469338	-1.551785
O	-2.219197	-2.438973	-1.271394
O	-2.157836	2.804155	0.802201
O	-1.399126	1.978533	-1.159943
N	-2.872018	0.823581	0.132304
N	-1.257619	-1.321454	0.447657
N	2.208702	-2.279453	0.855792
C	-4.542650	-0.716881	-0.834704
C	-3.076456	-0.260761	-0.797096
C	-2.147439	-1.457662	-0.564202
C	-0.255246	-2.307554	0.762870
C	-5.453483	0.410304	-1.306581
C	-5.019631	-1.296625	0.494220
C	1.113309	-1.786374	0.415303
C	-0.328435	-2.757903	2.215825
C	-2.080765	1.891386	-0.170632
C	2.981701	-0.599888	-0.579671
C	3.293967	-1.638354	0.312722
C	-1.280810	3.941323	0.725987
C	3.971101	0.136686	-1.220844
C	4.629065	-1.941175	0.572772
C	0.112464	3.562277	1.194327
C	-1.908952	5.016046	1.590134
C	5.275727	-0.203199	-0.942853
C	5.621841	-1.221157	-0.057815
H	-2.815082	0.104732	-1.794306
H	-4.578151	-1.517910	-1.575782
H	-0.451145	-3.163643	0.111285
H	-5.491431	1.235649	-0.593177
H	-6.473681	0.048373	-1.436888
H	-5.123307	0.817751	-2.263011
H	-4.394930	-2.124329	0.831514
H	-6.034856	-1.680788	0.394374
H	-5.051683	-0.550624	1.293333
H	-3.486633	0.907557	0.925566
H	-1.304954	-0.485688	1.007544
H	-1.303493	-3.198456	2.419060
H	-0.174961	-1.920914	2.898282
H	0.440247	-3.498571	2.423727
H	-1.235777	4.283962	-0.310544
H	3.742041	0.933316	-1.914894
H	4.871698	-2.739929	1.259700
H	0.556039	2.792195	0.564466
H	0.766260	4.433958	1.156560
H	0.094729	3.204139	2.225046
H	-1.303896	5.921364	1.552944
H	-1.974116	4.701498	2.632551
H	-2.910979	5.270504	1.245540
H	6.665872	-1.438522	0.120993

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	C18	1.728252
S1	C15	1.753151
F2	C25	1.338457
O3	C11	1.211710
O4	C20	1.438101
O4	C17	1.336223
O5	C17	1.204559
N6	C17	1.363106
N6	H36	1.007010
N6	C10	1.442698
N7	C12	1.441008
N7	H37	1.007084
N7	C11	1.354323
N8	C19	1.372492
N8	C15	1.279470
C9	C10	1.535964
C9	H28	1.091835
C9	C14	1.526320
C9	C13	1.524084
C10	H27	1.093768
C10	C11	1.532933
C12	C16	1.522908
C12	C15	1.505116
C12	H29	1.093539
C13	H32	1.090774
C13	H30	1.091595
C13	H31	1.090311
C14	H34	1.090061
C14	H33	1.090464
C14	H35	1.093676
C16	H40	1.087513
C16	H39	1.090804
C16	H38	1.089096
C18	C21	1.390164
C18	C19	1.404381
C19	C22	1.393490
C20	C23	1.517969
C20	H41	1.092623
C20	C24	1.515369
C21	C25	1.376535
C21	H42	1.081107
C22	C26	1.379011
C22	H43	1.081087
C23	H45	1.090277
C23	H44	1.089270
C23	H46	1.091311
C24	H48	1.090789
C24	H47	1.089530
C24	H49	1.089749
C25	C26	1.392597
C26	H50	1.081305

Total SCF energy

	Value	Units
Total Energy	-1588.54931807	Eh
Nuclear Repulsion	2596.97539275	Eh
Electronic Energy	-4185.52471083	Eh
One Electron Energy	-7337.31188151	Eh
Two Electron Energy	3151.78717068	Eh
Potential Energy	-3171.42025210	Eh
Kinetic Energy	1582.87093403	Eh
Virial Ratio	2.00358740
Dispersion correction	-0.025637381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.39891	40.34470	-1.05421
y	11.69341	-10.68917	1.00424
z	15.11255	-13.58963	1.52292
μ [Debye]			5.35539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54931807	Eh
Final Single Point Energy	-1588.57495545
Nuclear Repulsion	2596.97539275	Eh
Dispersion correction	-0.025637381	Eh

Report data

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