benthiavalicarb_CONF575_gas

Title:	benthiavalicarb_CONF575_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399441
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_CONF575_gas
S	2.474650	-2.895051	-0.381813
F	6.726381	-0.063911	0.239990
O	-2.941814	-2.419776	-1.182948
O	-1.603903	2.760934	0.696928
O	-1.983056	2.223643	-1.464347
N	-2.661617	0.880542	0.246189
N	-1.252121	-1.381595	-0.106242
N	1.306905	-0.671420	0.185849
C	-4.737193	-0.421687	-0.096398
C	-3.298852	-0.134856	-0.553727
C	-2.485950	-1.431537	-0.642595
C	-0.315645	-2.466054	-0.243099
C	-5.611012	0.817204	-0.246820
C	-4.802996	-0.971644	1.325796
C	1.066766	-1.892145	-0.118003
C	-0.553442	-3.572923	0.785576
C	-2.077909	1.987684	-0.286725
C	3.472190	-1.520769	-0.056588
C	2.656133	-0.416354	0.228648
C	-0.914629	3.965720	0.331443
C	4.858252	-1.431083	-0.059265
C	3.243075	0.813459	0.516060
C	-0.000242	4.297497	1.494008
C	-1.905719	5.076990	0.039452
C	5.396677	-0.197314	0.231756
C	4.618045	0.921401	0.517295
H	-3.339786	0.249768	-1.576796
H	-5.114085	-1.194423	-0.769429
H	-0.420905	-2.899979	-1.243761
H	-6.648163	0.587986	0.000692
H	-5.592154	1.200242	-1.268006
H	-5.288317	1.623623	0.413937
H	-5.826783	-1.248928	1.577685
H	-4.492341	-0.234703	2.071526
H	-4.188561	-1.863731	1.452214
H	-2.741491	0.831148	1.248745
H	-0.890435	-0.504101	0.234598
H	-0.436365	-3.189657	1.798923
H	0.144891	-4.399353	0.648736
H	-1.561368	-3.965809	0.669772
H	-0.314672	3.772911	-0.561586
H	5.496304	-2.275768	-0.279676
H	2.617047	1.668619	0.731563
H	0.697501	3.484338	1.697000
H	0.583266	5.189086	1.264438
H	-0.567108	4.495333	2.404777
H	-1.372295	5.995128	-0.209006
H	-2.534046	5.280271	0.908129
H	-2.545695	4.828998	-0.805669
H	5.101468	1.863724	0.735268

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	1.729019
S1	C15	1.748586
F2	C25	1.336404
O3	C11	1.215076
O4	C20	1.435335
O4	C17	1.337973
O5	C17	1.204769
N6	H36	1.006945
N6	C17	1.360322
N6	C10	1.441169
N7	C11	1.346292
N7	C12	1.439364
N7	H37	1.008456
N8	C19	1.373793
N8	C15	1.280688
C9	C14	1.526243
C9	C10	1.536309
C9	H28	1.091851
C9	C13	1.523495
C10	H27	1.093746
C10	C11	1.533000
C12	C15	1.502026
C12	H29	1.095762
C12	C16	1.529666
C13	H30	1.090635
C13	H31	1.090823
C13	H32	1.091349
C14	H34	1.093482
C14	H33	1.090172
C14	H35	1.090565
C16	H38	1.089712
C16	H39	1.090587
C16	H40	1.087973
C18	C19	1.402512
C18	C21	1.388963
C19	C22	1.392676
C20	H41	1.092989
C20	C23	1.515829
C20	C24	1.517379
C21	H42	1.081288
C21	C25	1.377237
C22	H43	1.081504
C22	C26	1.379201
C23	H45	1.090007
C23	H46	1.090860
C23	H44	1.090541
C24	H48	1.091200
C24	H47	1.090527
C24	H49	1.088714
C25	C26	1.392596
C26	H50	1.081288

Total SCF energy

	Value	Units
Total Energy	-1588.55100953	Eh
Nuclear Repulsion	2562.10240267	Eh
Electronic Energy	-4150.65341221	Eh
One Electron Energy	-7267.31856061	Eh
Two Electron Energy	3116.66514841	Eh
Potential Energy	-3171.42024476	Eh
Kinetic Energy	1582.86923523	Eh
Virial Ratio	2.00358954
Dispersion correction	-0.025113395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.78353	44.17308	0.38954
y	18.77788	-18.31569	0.46219
z	9.36950	-8.03920	1.33030
μ [Debye]			3.71405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55100953	Eh
Final Single Point Energy	-1588.57612293
Nuclear Repulsion	2562.10240267	Eh
Dispersion correction	-0.025113395	Eh

Report data

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