benthiavalicarb_CONF344_gas

Title:	benthiavalicarb_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399467
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_CONF344_gas
S	2.291758	-0.448867	0.196109
F	7.427665	-0.746076	0.134433
O	-1.312023	-0.083695	-1.553088
O	-4.897361	2.345878	-0.718073
O	-4.509065	1.552635	1.360569
N	-2.869583	1.643091	-0.215847
N	-0.542920	-1.071890	0.331060
N	2.468507	-2.947597	-0.432207
C	-0.800734	1.886805	1.136069
C	-1.875700	0.944204	0.547197
C	-1.235307	-0.117165	-0.344753
C	0.128534	-2.175574	-0.313902
C	-1.424240	2.850488	2.138601
C	-0.044521	2.646663	0.052805
C	1.621227	-2.016519	-0.209781
C	-0.327654	-3.519620	0.238208
C	-4.133651	1.816945	0.242983
C	3.870599	-1.129674	0.029254
C	3.756692	-2.486978	-0.312268
C	-6.279815	2.590150	-0.422601
C	5.105625	-0.513937	0.190505
C	4.910695	-3.244468	-0.501766
C	-7.081632	1.305230	-0.526914
C	-6.743847	3.638637	-1.414137
C	6.218801	-1.299172	-0.007426
C	6.144206	-2.647054	-0.350036
H	-2.382190	0.449040	1.381899
H	-0.081904	1.259124	1.676314
H	-0.131310	-2.116384	-1.373965
H	-2.113092	3.538445	1.647965
H	-0.649921	3.448901	2.620074
H	-1.980082	2.328208	2.917399
H	0.470014	1.988297	-0.647631
H	0.709624	3.292825	0.503078
H	-0.718765	3.285708	-0.519404
H	-2.705310	1.726857	-1.207391
H	-0.599332	-1.085513	1.336912
H	-1.398134	-3.643502	0.081353
H	-0.119697	-3.601868	1.306132
H	0.195792	-4.331131	-0.261861
H	-6.361744	2.985792	0.593167
H	5.204839	0.530350	0.453104
H	4.827019	-4.289222	-0.767068
H	-6.998018	0.872157	-1.524888
H	-6.753228	0.568093	0.203696
H	-8.136333	1.508965	-0.338486
H	-6.157508	4.553435	-1.330632
H	-7.786746	3.892099	-1.224347
H	-6.669468	3.276353	-2.440303
H	7.056120	-3.210013	-0.493964

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	1.727448
S1	C15	1.752681
F2	C25	1.336934
O3	C11	1.211230
O4	C17	1.336657
O4	C20	1.434626
O5	C17	1.208219
N6	C17	1.355957
N6	C10	1.434741
N6	H36	1.008544
N7	H37	1.007525
N7	C12	1.443934
N7	C11	1.359273
N8	C15	1.278383
N8	C19	1.373308
C9	C13	1.523980
C9	C10	1.546227
C9	H28	1.096615
C9	C14	1.524042
C10	H27	1.094736
C10	C11	1.527148
C12	C16	1.522955
C12	C15	1.504750
C12	H29	1.093049
C13	H31	1.090635
C13	H32	1.090075
C13	H30	1.090195
C14	H33	1.090322
C14	H34	1.090415
C14	H35	1.091058
C16	H40	1.087481
C16	H39	1.091088
C16	H38	1.088980
C18	C21	1.389397
C18	C19	1.404239
C19	C22	1.393350
C20	H41	1.093174
C20	C24	1.515848
C20	C23	1.518160
C21	C25	1.376565
C21	H42	1.081359
C22	C26	1.378940
C22	H43	1.081156
C23	H46	1.090599
C23	H44	1.091098
C23	H45	1.088582
C24	H47	1.089781
C24	H48	1.089909
C24	H49	1.090779
C25	C26	1.392743
C26	H50	1.081307

Total SCF energy

	Value	Units
Total Energy	-1588.55043573	Eh
Nuclear Repulsion	2501.51224534	Eh
Electronic Energy	-4090.06268107	Eh
One Electron Energy	-7146.25918130	Eh
Two Electron Energy	3056.19650023	Eh
Potential Energy	-3171.42545727	Eh
Kinetic Energy	1582.87502153	Eh
Virial Ratio	2.00358551
Dispersion correction	-0.024722119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.16822	48.06529	-0.10293
y	16.97313	-17.14900	-0.17587
z	2.59664	-2.18410	0.41255
μ [Debye]			1.16956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55043573	Eh
Final Single Point Energy	-1588.57515785
Nuclear Repulsion	2501.51224534	Eh
Dispersion correction	-0.024722119	Eh

Report data

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