benthiavalicarb_CONF316_gas

Title:	benthiavalicarb_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399473
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_CONF316_gas
S	2.634465	-3.188923	-1.016655
F	7.626848	-2.016000	-0.606272
O	-2.288126	-0.872566	-0.847810
O	-5.204778	2.138316	0.574562
O	-3.562688	2.498711	2.081815
N	-3.158657	1.478760	0.086343
N	-0.328236	-0.769302	0.260553
N	2.345295	-0.965093	0.250003
C	-0.805511	2.154001	-0.340270
C	-1.781481	1.164119	0.339204
C	-1.512216	-0.262453	-0.139207
C	0.181729	-2.022009	-0.236270
C	-1.020308	3.571352	0.176202
C	-0.908774	2.108240	-1.860458
C	1.680631	-1.929836	-0.267087
C	-0.285620	-3.213395	0.601090
C	-3.943448	2.074383	1.016574
C	4.062672	-2.313234	-0.589050
C	3.698576	-1.140943	0.089366
C	-6.172137	2.810302	1.391873
C	5.389592	-2.637000	-0.839593
C	4.689941	-0.268686	0.531566
C	-7.526282	2.285624	0.957920
C	-6.057356	4.314976	1.222400
C	6.337153	-1.746130	-0.386729
C	6.013271	-0.574104	0.291847
H	-1.613371	1.212524	1.419805
H	0.209765	1.849663	-0.060923
H	-0.181219	-2.157766	-1.259762
H	-1.989870	3.962255	-0.133632
H	-0.256199	4.238048	-0.225488
H	-0.975578	3.622918	1.263733
H	-1.916167	2.362582	-2.193358
H	-0.657029	1.129842	-2.271113
H	-0.226866	2.831498	-2.308235
H	-3.603356	0.991276	-0.676464
H	0.312724	-0.203235	0.795065
H	0.087140	-4.155230	0.197384
H	-1.373149	-3.253946	0.597673
H	0.059618	-3.121784	1.630505
H	-5.998250	2.550188	2.439231
H	5.680746	-3.537039	-1.363330
H	4.413806	0.636453	1.054463
H	-8.311327	2.740129	1.562178
H	-7.728407	2.524488	-0.087083
H	-7.593071	1.204923	1.080704
H	-6.210958	4.604340	0.181502
H	-5.085224	4.681425	1.548002
H	-6.816849	4.816089	1.823667
H	6.804552	0.084688	0.621722

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	1.729003
S1	C15	1.748414
F2	C25	1.335793
O3	C11	1.215069
O4	C17	1.338064
O4	C20	1.433648
O5	C17	1.208210
N6	C10	1.435114
N6	H36	1.008599
N6	C17	1.354988
N7	H37	1.008447
N7	C12	1.440893
N7	C11	1.348522
N8	C19	1.374080
N8	C15	1.280582
C9	H28	1.096103
C9	C10	1.547278
C9	C14	1.524378
C9	C13	1.523734
C10	C11	1.528558
C10	H27	1.094670
C12	C15	1.502050
C12	C16	1.529375
C12	H29	1.094393
C13	H30	1.090345
C13	H32	1.089671
C13	H31	1.090734
C14	H33	1.091033
C14	H35	1.090232
C14	H34	1.090539
C16	H38	1.090404
C16	H40	1.089622
C16	H39	1.088290
C18	C19	1.402526
C18	C21	1.388637
C19	C22	1.392544
C20	H41	1.093094
C20	C24	1.518532
C20	C23	1.515688
C21	C25	1.377174
C21	H42	1.081268
C22	C26	1.379111
C22	H43	1.081179
C23	H46	1.089702
C23	H45	1.090845
C23	H44	1.089953
C24	H47	1.091235
C24	H49	1.090626
C24	H48	1.088734
C25	C26	1.392483
C26	H50	1.081180

Total SCF energy

	Value	Units
Total Energy	-1588.55235379	Eh
Nuclear Repulsion	2469.04992664	Eh
Electronic Energy	-4057.60228043	Eh
One Electron Energy	-7081.36398117	Eh
Two Electron Energy	3023.76170074	Eh
Potential Energy	-3171.42207689	Eh
Kinetic Energy	1582.86972310	Eh
Virial Ratio	2.00359008
Dispersion correction	-0.024194061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.62690	49.25183	0.62493
y	29.88228	-30.17581	-0.29353
z	4.63937	-4.79253	-0.15315
μ [Debye]			1.79759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55235379	Eh
Final Single Point Energy	-1588.57654785
Nuclear Repulsion	2469.04992664	Eh
Dispersion correction	-0.024194061	Eh

Report data

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