benthiavalicarb_CONF645_gas

Title:	benthiavalicarb_CONF645_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399424
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_CONF645_gas
S	2.474812	-2.809637	-0.546913
F	6.686121	0.125710	-0.184146
O	-2.962218	-2.460661	-1.083564
O	-1.623208	2.711592	0.778989
O	-2.099168	2.230461	-1.376957
N	-2.703879	0.845817	0.328738
N	-1.261775	-1.382049	-0.065247
N	1.294152	-0.621931	0.125096
C	-4.768251	-0.479664	0.007717
C	-3.339565	-0.173879	-0.466111
C	-2.509043	-1.459045	-0.566499
C	-0.309765	-2.451356	-0.209876
C	-5.658555	0.748312	-0.133659
C	-4.809323	-1.027060	1.431585
C	1.063674	-1.844739	-0.176809
C	-0.470513	-3.518888	0.874008
C	-2.140895	1.963757	-0.202819
C	3.458043	-1.413949	-0.272955
C	2.636178	-0.333604	0.079982
C	-0.955622	3.928871	0.415597
C	4.837697	-1.287876	-0.370522
C	3.210151	0.908016	0.341017
C	0.022963	4.223547	1.535115
C	-1.962631	5.045834	0.215336
C	5.363219	-0.043209	-0.102841
C	4.578462	1.051931	0.248861
H	-3.397957	0.213972	-1.487087
H	-5.143111	-1.258382	-0.659582
H	-0.459006	-2.926635	-1.185182
H	-6.689968	0.506932	0.125825
H	-5.655625	1.130731	-1.155268
H	-5.336962	1.558558	0.522840
H	-5.826848	-1.313778	1.697814
H	-4.496056	-0.284700	2.170753
H	-4.184591	-1.912898	1.551630
H	-2.736469	0.770840	1.332283
H	-0.907577	-0.497126	0.263409
H	-0.318466	-3.088331	1.863487
H	0.242703	-4.333044	0.741040
H	-1.472558	-3.940227	0.821760
H	-0.406590	3.766696	-0.515424
H	5.480183	-2.113060	-0.645141
H	2.578904	1.744196	0.609062
H	-0.490648	4.382940	2.484156
H	0.733963	3.407168	1.666412
H	0.588661	5.126524	1.306216
H	-1.445395	5.975102	-0.025773
H	-2.546539	5.213580	1.121652
H	-2.643493	4.824859	-0.605025
H	5.052434	2.004005	0.443668

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	C15	1.749090
S1	C18	1.729087
F2	C25	1.336119
O3	C11	1.214890
O4	C20	1.435093
O4	C17	1.338359
O5	C17	1.204771
N6	H36	1.006870
N6	C17	1.359887
N6	C10	1.440716
N7	C11	1.346425
N7	H37	1.008246
N7	C12	1.438978
N8	C19	1.373391
N8	C15	1.280440
C9	C14	1.526017
C9	C10	1.535956
C9	H28	1.091884
C9	C13	1.523336
C10	H27	1.093723
C10	C11	1.533459
C12	C15	1.501803
C12	H29	1.095164
C12	C16	1.529794
C13	H30	1.090600
C13	H31	1.090843
C13	H32	1.091289
C14	H34	1.093437
C14	H33	1.090157
C14	H35	1.090601
C16	H38	1.089755
C16	H39	1.090508
C16	H40	1.088279
C18	C19	1.402559
C18	C21	1.388834
C19	C22	1.392553
C20	H41	1.092949
C20	C23	1.515844
C20	C24	1.517161
C21	H42	1.081264
C21	C25	1.377324
C22	C26	1.378941
C22	H43	1.081443
C23	H46	1.089852
C23	H44	1.090817
C23	H45	1.090520
C24	H48	1.091099
C24	H47	1.090507
C24	H49	1.088759
C25	C26	1.392433
C26	H50	1.081223

Total SCF energy

	Value	Units
Total Energy	-1588.55081675	Eh
Nuclear Repulsion	2565.06438655	Eh
Electronic Energy	-4153.61520331	Eh
One Electron Energy	-7273.22176067	Eh
Two Electron Energy	3119.60655736	Eh
Potential Energy	-3171.42848760	Eh
Kinetic Energy	1582.87767084	Eh
Virial Ratio	2.00358407
Dispersion correction	-0.025216167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.48475	43.93661	0.45185
y	17.72526	-17.28104	0.44422
z	11.73335	-10.41209	1.32126
μ [Debye]			3.72461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55081675	Eh
Final Single Point Energy	-1588.57603292
Nuclear Repulsion	2565.06438655	Eh
Dispersion correction	-0.025216167	Eh

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