benthiavalicarb_CONF76_gas

Title:	benthiavalicarb_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399404
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_CONF76_gas
S	1.661969	-1.067136	-1.041403
F	6.320452	-2.456974	-2.719778
O	-2.090626	-1.722636	0.470170
O	-3.903753	2.689829	1.547205
O	-1.893087	2.713898	0.522986
N	-3.416510	1.078971	0.115485
N	-0.524630	-0.082493	0.516719
N	2.749181	-1.426464	1.275402
C	-3.350055	-0.477671	-1.797698
C	-2.554877	0.302034	-0.749669
C	-1.707889	-0.624510	0.130510
C	0.380490	-0.735136	1.431767
C	-2.394788	-1.204312	-2.740638
C	-4.269492	0.447014	-2.588616
C	1.653788	-1.084855	0.711554
C	0.651370	0.103447	2.674273
C	-2.977535	2.209300	0.718934
C	3.309770	-1.580687	-0.993300
C	3.715540	-1.719674	0.344107
C	-3.602694	3.892060	2.275615
C	4.175481	-1.825035	-2.052238
C	5.019698	-2.121890	0.625178
C	-4.483228	3.868732	3.508305
C	-3.850602	5.111541	1.408022
C	5.454584	-2.216304	-1.729015
C	5.890228	-2.371249	-0.415322
H	-1.905805	1.007648	-1.275441
H	-3.955302	-1.229699	-1.281237
H	-0.095077	-1.673963	1.727564
H	-2.953033	-1.763130	-3.491959
H	-1.755386	-1.916196	-2.220166
H	-1.753740	-0.495804	-3.271030
H	-4.818500	-0.119137	-3.341623
H	-3.698780	1.218424	-3.110390
H	-5.002681	0.951345	-1.960281
H	-4.256884	0.644626	0.462058
H	-0.379674	0.900210	0.331832
H	-0.277412	0.275285	3.216405
H	1.083119	1.070241	2.413361
H	1.351180	-0.408133	3.331182
H	-2.552384	3.869827	2.577207
H	3.874637	-1.716713	-3.085297
H	5.334876	-2.233756	1.653429
H	-5.541059	3.884714	3.242736
H	-4.295265	2.983860	4.116127
H	-4.280324	4.744867	4.123703
H	-3.196259	5.124215	0.537943
H	-3.656420	6.019152	1.980317
H	-4.886803	5.146353	1.068344
H	6.907672	-2.684732	-0.225686

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	1.753066
S1	C18	1.726643
F2	C25	1.337633
O3	C11	1.211502
O4	C20	1.437559
O4	C17	1.332224
O5	C17	1.212041
N6	C10	1.447250
N6	H36	1.007471
N6	C17	1.354435
N7	H37	1.010396
N7	C11	1.357587
N7	C12	1.443086
N8	C15	1.278478
N8	C19	1.373729
C9	H28	1.094807
C9	C13	1.526328
C9	C14	1.525109
C9	C10	1.529252
C10	H27	1.093445
C10	C11	1.533163
C12	C15	1.504094
C12	C16	1.523292
C12	H29	1.093186
C13	H30	1.090137
C13	H32	1.092814
C13	H31	1.089268
C14	H34	1.092261
C14	H35	1.089367
C14	H33	1.090393
C16	H39	1.090492
C16	H40	1.087648
C16	H38	1.089069
C18	C21	1.389428
C18	C19	1.404501
C19	C22	1.393415
C20	H41	1.092979
C20	C23	1.515061
C20	C24	1.517007
C21	C25	1.376106
C21	H42	1.081412
C22	C26	1.379363
C22	H43	1.081273
C23	H45	1.089851
C23	H44	1.090774
C23	H46	1.089723
C24	H48	1.090406
C24	H49	1.091011
C24	H47	1.088744
C25	C26	1.392689
C26	H50	1.081400

Total SCF energy

	Value	Units
Total Energy	-1588.55135276	Eh
Nuclear Repulsion	2527.46695503	Eh
Electronic Energy	-4116.01830779	Eh
One Electron Energy	-7198.38964093	Eh
Two Electron Energy	3082.37133315	Eh
Potential Energy	-3171.42938764	Eh
Kinetic Energy	1582.87803488	Eh
Virial Ratio	2.00358418
Dispersion correction	-0.024543282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.34269	43.37441	-0.96828
y	24.75825	-23.68783	1.07042
z	9.70717	-9.40009	0.30708
μ [Debye]			3.75090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55135276	Eh
Final Single Point Energy	-1588.57589604
Nuclear Repulsion	2527.46695503	Eh
Dispersion correction	-0.024543282	Eh

Report data

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