benthiavalicarb_CONF567_gas

Title:	benthiavalicarb_CONF567_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399445
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_CONF567_gas
S	2.464654	-2.880680	-0.361585
F	6.692042	-0.023113	0.313352
O	-2.950227	-2.410095	-1.207214
O	-1.567922	2.739348	0.680973
O	-1.897482	2.153083	-1.475698
N	-2.676553	0.883167	0.246064
N	-1.273099	-1.389745	-0.094387
N	1.278367	-0.670390	0.221063
C	-4.748042	-0.425551	-0.083103
C	-3.313927	-0.134415	-0.550606
C	-2.499585	-1.429833	-0.648245
C	-0.330724	-2.467470	-0.246175
C	-5.628549	0.809294	-0.228609
C	-4.802560	-0.975405	1.339487
C	1.047632	-1.888543	-0.098978
C	-0.572032	-3.598404	0.754703
C	-2.036187	1.953588	-0.295596
C	3.450986	-1.502635	-0.014423
C	2.625345	-0.407244	0.277130
C	-0.803874	3.894746	0.303450
C	4.836292	-1.402399	-0.008407
C	3.201009	0.823786	0.581219
C	0.076845	4.224200	1.492497
C	-1.722492	5.042833	-0.071734
C	5.363498	-0.167309	0.297708
C	4.575021	0.942343	0.591120
H	-3.364210	0.249360	-1.573436
H	-5.125735	-1.200071	-0.753658
H	-0.425881	-2.879889	-1.256885
H	-6.663399	0.574366	0.022792
H	-5.616027	1.193091	-1.249613
H	-5.307019	1.616763	0.431251
H	-4.186655	-1.867022	1.461721
H	-5.824416	-1.252617	1.598975
H	-4.486809	-0.238547	2.083171
H	-2.772485	0.850332	1.247691
H	-0.914378	-0.518341	0.264292
H	0.132117	-4.417902	0.606207
H	-1.576585	-3.993577	0.618964
H	-0.467890	-3.237959	1.777715
H	-0.177099	3.637992	-0.554556
H	5.482060	-2.239673	-0.234402
H	2.567021	1.671836	0.801554
H	0.712804	5.077567	1.257480
H	-0.516765	4.481898	2.370674
H	0.724035	3.386126	1.753733
H	-2.331191	4.799218	-0.940628
H	-1.131853	5.925571	-0.319380
H	-2.381964	5.303922	0.757412
H	5.050635	1.885689	0.821424

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	1.729850
S1	C15	1.749643
F2	C25	1.336438
O3	C11	1.215088
O4	C17	1.338050
O4	C20	1.435701
O5	C17	1.204856
N6	H36	1.006746
N6	C17	1.359877
N6	C10	1.440973
N7	H37	1.008304
N7	C11	1.346341
N7	C12	1.439653
N8	C19	1.373586
N8	C15	1.280454
C9	C14	1.526130
C9	C10	1.536231
C9	H28	1.091869
C9	C13	1.523584
C10	H27	1.093615
C10	C11	1.533230
C12	C15	1.502228
C12	H29	1.095755
C12	C16	1.529378
C13	H30	1.090554
C13	H31	1.090828
C13	H32	1.091239
C14	H35	1.093492
C14	H34	1.090124
C14	H33	1.090532
C16	H38	1.090621
C16	H40	1.089642
C16	H39	1.087986
C18	C21	1.388941
C18	C19	1.402344
C19	C22	1.392585
C20	H41	1.093135
C20	C23	1.515928
C20	C24	1.517474
C21	C25	1.377352
C21	H42	1.081258
C22	H43	1.081516
C22	C26	1.379153
C23	H44	1.089914
C23	H45	1.090860
C23	H46	1.090627
C24	H49	1.091125
C24	H48	1.090600
C24	H47	1.088503
C25	C26	1.392521
C26	H50	1.081273

Total SCF energy

	Value	Units
Total Energy	-1588.55087214	Eh
Nuclear Repulsion	2568.06656346	Eh
Electronic Energy	-4156.61743559	Eh
One Electron Energy	-7279.24492259	Eh
Two Electron Energy	3122.62748699	Eh
Potential Energy	-3171.41837604	Eh
Kinetic Energy	1582.86750391	Eh
Virial Ratio	2.00359055
Dispersion correction	-0.025279020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.26486	43.63831	0.37345
y	18.40788	-17.94795	0.45994
z	8.90772	-7.56925	1.33847
μ [Debye]			3.72051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55087214	Eh
Final Single Point Energy	-1588.57615116
Nuclear Repulsion	2568.06656346	Eh
Dispersion correction	-0.025279020	Eh

Report data

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