benthiavalicarb_CONF704_gas

Title:	benthiavalicarb_CONF704_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399412
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_CONF704_gas
S	1.368701	-0.543683	-0.629485
F	6.348117	0.214869	-1.679467
O	-2.051748	-2.449268	-1.113854
O	-2.562148	2.879635	0.982732
O	-1.619792	2.338117	-0.997159
N	-2.776075	0.811668	0.240258
N	-1.130951	-1.291855	0.599523
N	2.314962	-2.372940	0.932393
C	-4.284722	-0.625219	-1.102172
C	-2.840655	-0.217392	-0.771331
C	-1.981222	-1.441830	-0.444332
C	-0.153340	-2.282705	0.972104
C	-5.067431	0.557780	-1.658870
C	-5.004950	-1.250811	0.088651
C	1.219627	-1.845855	0.534459
C	-0.191607	-2.587985	2.463698
C	-2.262022	2.049905	-0.020336
C	3.081886	-0.752324	-0.574012
C	3.396722	-1.784690	0.324705
C	-2.039638	4.217931	0.932718
C	4.065641	-0.055852	-1.265940
C	4.731289	-2.128474	0.531363
C	-0.618626	4.242643	1.464658
C	-2.982529	5.072303	1.754962
C	5.369734	-0.428604	-1.031860
C	5.719151	-1.447990	-0.149360
H	-2.392268	0.203970	-1.676167
H	-4.209512	-1.385414	-1.882025
H	-0.400416	-3.189220	0.413316
H	-6.061489	0.243057	-1.978103
H	-4.568454	1.001044	-2.521737
H	-5.201927	1.345309	-0.914674
H	-4.468227	-2.111014	0.489241
H	-5.993946	-1.600002	-0.208355
H	-5.163894	-0.536857	0.901778
H	-3.411956	0.743613	1.019351
H	-1.151676	-0.417580	1.099666
H	-1.170877	-2.976583	2.739816
H	0.008007	-1.694789	3.057484
H	0.562877	-3.328833	2.718003
H	-2.045315	4.561300	-0.104394
H	3.832723	0.739572	-1.960471
H	4.977276	-2.924982	1.219929
H	0.046981	3.630137	0.857742
H	-0.232669	5.262207	1.448172
H	-0.579356	3.888602	2.495967
H	-2.656146	6.111740	1.729469
H	-3.002754	4.754647	2.798341
H	-3.999111	5.033176	1.364050
H	6.762228	-1.696381	-0.009708

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	1.726734
S1	C15	1.752895
F2	C25	1.338165
O3	C11	1.211679
O4	C20	1.437551
O4	C17	1.335917
O5	C17	1.204038
N6	H36	1.007949
N6	C17	1.365793
N6	C10	1.444454
N7	H37	1.007437
N7	C12	1.440945
N7	C11	1.354654
N8	C15	1.279034
N8	C19	1.373145
C9	C10	1.536590
C9	H28	1.091661
C9	C13	1.523822
C9	C14	1.525829
C10	C11	1.531275
C10	H27	1.094223
C12	C16	1.522995
C12	C15	1.505792
C12	H29	1.093188
C13	H30	1.090464
C13	H31	1.090871
C13	H32	1.091842
C14	H33	1.090180
C14	H35	1.093695
C14	H34	1.090073
C16	H38	1.089137
C16	H39	1.090975
C16	H40	1.087554
C18	C21	1.389824
C18	C19	1.404490
C19	C22	1.393544
C20	C24	1.514952
C20	H41	1.092491
C20	C23	1.517513
C21	C25	1.376371
C21	H42	1.081353
C22	C26	1.379244
C22	H43	1.081230
C23	H46	1.091094
C23	H45	1.090296
C23	H44	1.089286
C24	H47	1.089773
C24	H49	1.089854
C24	H48	1.090850
C25	C26	1.392855
C26	H50	1.081300

Total SCF energy

	Value	Units
Total Energy	-1588.54982218	Eh
Nuclear Repulsion	2564.59273105	Eh
Electronic Energy	-4153.14255323	Eh
One Electron Energy	-7272.49403270	Eh
Two Electron Energy	3119.35147947	Eh
Potential Energy	-3171.42452430	Eh
Kinetic Energy	1582.87470212	Eh
Virial Ratio	2.00358532
Dispersion correction	-0.024809462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.23522	43.17529	-1.05993
y	14.63013	-13.64227	0.98786
z	14.27966	-12.81250	1.46716
μ [Debye]			5.24121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54982218	Eh
Final Single Point Energy	-1588.57463164
Nuclear Repulsion	2564.59273105	Eh
Dispersion correction	-0.024809462	Eh

Report data

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