benthiavalicarb_CONF655_gas

Title:	benthiavalicarb_CONF655_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399421
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_CONF655_gas
S	1.695324	-1.328696	-1.505292
F	6.801016	-0.769285	-1.207803
O	-1.324039	-0.360557	-1.319373
O	-4.634090	2.702046	-0.306963
O	-3.839486	2.388279	1.786305
N	-2.799257	1.507670	-0.026906
N	-0.940727	-1.444589	0.618199
N	2.062063	-2.762528	0.610591
C	-0.574576	1.771941	1.044509
C	-1.764839	0.838425	0.713577
C	-1.329721	-0.370213	-0.103389
C	-0.321393	-2.605977	0.008819
C	0.095619	2.345637	-0.197312
C	0.449332	1.109520	1.960939
C	1.149315	-2.341638	-0.183687
C	-0.567472	-3.841268	0.858239
C	-3.767375	2.219512	0.591161
C	3.310095	-1.504482	-0.918295
C	3.301393	-2.310301	0.231095
C	-5.727983	3.495438	0.173515
C	4.486291	-0.968464	-1.429273
C	4.500193	-2.584761	0.886770
C	-6.830051	3.367245	-0.859450
C	-5.287443	4.933785	0.375965
C	5.646440	-1.264867	-0.751065
C	5.675298	-2.059403	0.393300
H	-2.190181	0.502354	1.664825
H	-1.027746	2.597016	1.602278
H	-0.788137	-2.741459	-0.968296
H	-0.623604	2.822175	-0.862883
H	0.626512	1.582108	-0.767294
H	0.823998	3.104894	0.090156
H	1.166127	1.848842	2.318276
H	1.024078	0.333700	1.451571
H	-0.016274	0.667807	2.845900
H	-2.815284	1.390372	-1.027822
H	-0.868374	-1.359556	1.619289
H	-0.119368	-3.745358	1.846495
H	-0.129960	-4.720214	0.389136
H	-1.638207	-4.006515	0.967870
H	-6.073406	3.087369	1.126641
H	4.505443	-0.346867	-2.314078
H	4.495965	-3.204596	1.772788
H	-6.515637	3.758134	-1.828362
H	-7.132204	2.328400	-0.991808
H	-7.706065	3.931761	-0.539348
H	-4.503883	5.007323	1.128650
H	-6.129281	5.537899	0.716088
H	-4.920570	5.366162	-0.556228
H	6.620374	-2.254429	0.881031

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	1.752375
S1	C18	1.727122
F2	C25	1.336883
O3	C11	1.216036
O4	C20	1.434201
O4	C17	1.338156
O5	C17	1.209153
N6	C17	1.351288
N6	H36	1.007893
N6	C10	1.437437
N7	H37	1.007297
N7	C11	1.351403
N7	C12	1.450428
N8	C19	1.372758
N8	C15	1.281068
C9	C13	1.523288
C9	C14	1.525462
C9	C10	1.548449
C9	H28	1.094175
C10	H27	1.094866
C10	C11	1.522356
C12	C15	1.506624
C12	C16	1.519215
C12	H29	1.091311
C13	H32	1.090708
C13	H31	1.090735
C13	H30	1.089658
C14	H35	1.093186
C14	H33	1.089992
C14	H34	1.091643
C16	H38	1.089333
C16	H39	1.088127
C16	H40	1.088944
C18	C19	1.403751
C18	C21	1.389910
C19	C22	1.393686
C20	C24	1.517862
C20	H41	1.092834
C20	C23	1.515917
C21	H42	1.081494
C21	C25	1.376142
C22	H43	1.081315
C22	C26	1.378545
C23	H44	1.091073
C23	H46	1.090204
C23	H45	1.089961
C24	H47	1.088994
C24	H48	1.090563
C24	H49	1.091114
C25	C26	1.393446
C26	H50	1.081242

Total SCF energy

	Value	Units
Total Energy	-1588.54934631	Eh
Nuclear Repulsion	2542.12549893	Eh
Electronic Energy	-4130.67484524	Eh
One Electron Energy	-7227.70905329	Eh
Two Electron Energy	3097.03420805	Eh
Potential Energy	-3171.41998774	Eh
Kinetic Energy	1582.87064143	Eh
Virial Ratio	2.00358760
Dispersion correction	-0.025832872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.25384	38.09128	-0.16256
y	20.67780	-21.04907	-0.37127
z	11.51334	-11.20820	0.30514
μ [Debye]			1.28951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54934631	Eh
Final Single Point Energy	-1588.57517918
Nuclear Repulsion	2542.12549893	Eh
Dispersion correction	-0.025832872	Eh

Report data

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