benthiavalicarb_CONF715_gas

Title:	benthiavalicarb_CONF715_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399408
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_CONF715_gas
S	1.506996	-0.656865	-0.702641
F	6.532968	0.016021	-1.576681
O	-2.143696	-2.441336	-1.057823
O	-2.421293	2.906872	1.061807
O	-1.746364	2.435901	-1.040718
N	-2.661398	0.844413	0.312750
N	-1.032341	-1.287185	0.541028
N	2.368421	-2.453455	0.943173
C	-4.278578	-0.525493	-0.979416
C	-2.809141	-0.171340	-0.703707
C	-1.976706	-1.424690	-0.420362
C	-0.097565	-2.327105	0.890822
C	-5.039183	0.688847	-1.499160
C	-4.974537	-1.129974	0.236060
C	1.295909	-1.922055	0.492136
C	-0.172119	-2.693925	2.367369
C	-2.237934	2.107348	0.008171
C	3.214121	-0.886500	-0.578239
C	3.480319	-1.898109	0.358836
C	-2.044230	4.288787	0.932300
C	4.233250	-0.219818	-1.248031
C	4.801301	-2.252794	0.625699
C	-1.853510	4.805443	2.344050
C	-3.107757	5.060462	0.172998
C	5.522420	-0.601102	-0.953111
C	5.823935	-1.602242	-0.032811
H	-2.384823	0.245851	-1.622016
H	-4.262403	-1.283303	-1.765058
H	-0.369633	-3.199717	0.290681
H	-5.126520	1.471225	-0.742348
H	-6.052258	0.409329	-1.790148
H	-4.553387	1.127138	-2.371899
H	-4.461163	-2.017909	0.605461
H	-5.990373	-1.430861	-0.020770
H	-5.065949	-0.416961	1.060389
H	-3.208306	0.746602	1.153950
H	-0.989245	-0.408451	1.031963
H	0.549363	-3.472652	2.603660
H	-1.170241	-3.056244	2.609394
H	0.048925	-1.833971	3.000980
H	-1.097432	4.346454	0.389421
H	4.038399	0.561125	-1.970143
H	5.010149	-3.033599	1.343973
H	-1.536169	5.847553	2.316279
H	-2.781325	4.754488	2.915314
H	-1.090047	4.239218	2.877284
H	-4.070854	5.006837	0.683105
H	-3.226850	4.688096	-0.843055
H	-2.824641	6.111378	0.106374
H	6.857456	-1.859158	0.154662

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	1.726987
S1	C15	1.752928
F2	C25	1.338240
O3	C11	1.211533
O4	C20	1.438276
O4	C17	1.335293
O5	C17	1.204058
N6	H36	1.008113
N6	C17	1.366417
N6	C10	1.444565
N7	H37	1.007496
N7	C12	1.441387
N7	C11	1.354623
N8	C19	1.373381
N8	C15	1.279102
C9	C10	1.536452
C9	H28	1.091683
C9	C13	1.524229
C9	C14	1.525496
C10	C11	1.531051
C10	H27	1.094251
C12	C15	1.504921
C12	H29	1.093454
C12	C16	1.523255
C13	H31	1.090470
C13	H30	1.092020
C13	H32	1.090766
C14	H33	1.090155
C14	H35	1.093738
C14	H34	1.090146
C16	H40	1.090800
C16	H39	1.089082
C16	H38	1.087559
C18	C21	1.389860
C18	C19	1.404394
C19	C22	1.393560
C20	C23	1.515370
C20	C24	1.517601
C20	H41	1.092918
C21	C25	1.376341
C21	H42	1.081335
C22	C26	1.379360
C22	H43	1.081292
C23	H45	1.090770
C23	H46	1.089874
C23	H44	1.089711
C24	H49	1.090421
C24	H48	1.088670
C24	H47	1.091165
C25	C26	1.392891
C26	H50	1.081350

Total SCF energy

	Value	Units
Total Energy	-1588.54992342	Eh
Nuclear Repulsion	2544.36829380	Eh
Electronic Energy	-4132.91821722	Eh
One Electron Energy	-7231.99240849	Eh
Two Electron Energy	3099.07419127	Eh
Potential Energy	-3171.42360815	Eh
Kinetic Energy	1582.87368473	Eh
Virial Ratio	2.00358603
Dispersion correction	-0.024647311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.59731	46.68374	-0.91358
y	16.81090	-15.82305	0.98785
z	13.18092	-11.73394	1.44697
μ [Debye]			5.02235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54992342	Eh
Final Single Point Energy	-1588.57457073
Nuclear Repulsion	2544.3682938	Eh
Dispersion correction	-0.024647311	Eh

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