benthiavalicarb_CONF604_gas

Title:	benthiavalicarb_CONF604_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399434
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_CONF604_gas
S	2.381330	-0.384922	-0.403599
F	7.413250	-0.992611	-1.301768
O	-1.524519	-0.639269	-1.112598
O	-5.304171	1.808348	-0.472210
O	-4.236101	2.359213	1.442915
N	-3.186454	1.237715	-0.226121
N	-0.325753	-0.666469	0.802608
N	2.594968	-2.786327	0.519461
C	-1.055305	2.403112	0.237635
C	-1.922541	1.138912	0.450268
C	-1.250924	-0.141371	-0.041498
C	0.275023	-1.966527	0.605461
C	-0.599639	2.562043	-1.206909
C	0.118852	2.490123	1.205802
C	1.747413	-1.849277	0.322629
C	0.003849	-2.888676	1.786990
C	-4.247338	1.847572	0.347050
C	3.937991	-1.133771	-0.453606
C	3.848423	-2.424334	0.091905
C	-6.539943	2.363571	-0.000266
C	5.137990	-0.621360	-0.931844
C	4.988805	-3.222105	0.157857
C	-7.260365	1.368836	0.891952
C	-7.345061	2.718389	-1.234750
C	6.238983	-1.444178	-0.849179
C	6.186646	-2.729581	-0.315617
H	-2.117542	1.051387	1.524515
H	-1.728902	3.229987	0.480185
H	-0.189936	-2.385808	-0.291014
H	-0.127518	3.534716	-1.348384
H	-1.434284	2.501412	-1.905181
H	0.130691	1.802227	-1.491834
H	-0.201204	2.353889	2.241589
H	0.582113	3.475030	1.144428
H	0.900297	1.761798	0.985746
H	-3.283994	0.772296	-1.114794
H	-0.212700	-0.241515	1.709087
H	-1.069492	-3.021725	1.914690
H	0.417699	-2.481899	2.710804
H	0.459666	-3.862378	1.625022
H	-6.327511	3.271389	0.570050
H	5.219069	0.370364	-1.355040
H	4.922028	-4.217507	0.574653
H	-7.473692	0.443701	0.354137
H	-6.675728	1.131215	1.779420
H	-8.210171	1.788125	1.225946
H	-6.812792	3.428678	-1.866820
H	-8.290011	3.175595	-0.941708
H	-7.572665	1.833223	-1.829963
H	7.086718	-3.327775	-0.280502

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	1.728140
S1	C15	1.753167
F2	C25	1.337031
O3	C11	1.212440
O4	C20	1.434621
O4	C17	1.337767
O5	C17	1.209472
N6	C10	1.436920
N6	H36	1.007903
N6	C17	1.351268
N7	H37	1.007507
N7	C11	1.358007
N7	C12	1.445666
N8	C19	1.372950
N8	C15	1.278732
C9	H28	1.093748
C9	C13	1.523023
C9	C10	1.547744
C9	C14	1.524324
C10	C11	1.527098
C10	H27	1.095305
C12	C16	1.523123
C12	H29	1.093458
C12	C15	1.503886
C13	H31	1.089905
C13	H30	1.090416
C13	H32	1.091735
C14	H34	1.090146
C14	H33	1.092635
C14	H35	1.090660
C16	H39	1.090950
C16	H40	1.087243
C16	H38	1.089069
C18	C21	1.389703
C18	C19	1.403979
C19	C22	1.393291
C20	H41	1.092942
C20	C24	1.515936
C20	C23	1.518077
C21	C25	1.376971
C21	H42	1.081289
C22	C26	1.378978
C22	H43	1.081205
C23	H45	1.088974
C23	H46	1.090636
C23	H44	1.091159
C24	H47	1.089648
C24	H48	1.089881
C24	H49	1.090688
C25	C26	1.392727
C26	H50	1.081295

Total SCF energy

	Value	Units
Total Energy	-1588.54940669	Eh
Nuclear Repulsion	2495.03643313	Eh
Electronic Energy	-4083.58583982	Eh
One Electron Energy	-7133.27271624	Eh
Two Electron Energy	3049.68687642	Eh
Potential Energy	-3171.41488272	Eh
Kinetic Energy	1582.86547603	Eh
Virial Ratio	2.00359091
Dispersion correction	-0.024751526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.20715	47.14529	-0.06185
y	16.77599	-16.81171	-0.03572
z	7.54314	-7.06915	0.47399
μ [Debye]			1.21838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54940669	Eh
Final Single Point Energy	-1588.57415822
Nuclear Repulsion	2495.03643313	Eh
Dispersion correction	-0.024751526	Eh

Report data

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