benthiavalicarb_CONF78_gas

Title:	benthiavalicarb_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399401
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_CONF78_gas
S	0.924420	-1.483246	1.127450
F	5.250173	1.168179	1.987509
O	-1.985801	-1.967010	1.160574
O	-0.657922	2.325144	-0.192846
O	-1.661910	1.206571	-1.874878
N	-2.324288	0.953815	0.286813
N	-1.649902	-1.723618	-1.069154
N	1.648795	-1.221764	-1.338085
C	-4.325893	-0.272322	1.037629
C	-3.172545	-0.198836	0.039953
C	-2.241093	-1.414620	0.108608
C	-0.426874	-2.505894	-1.168686
C	-5.201616	-1.485288	0.739757
C	-5.156836	1.006392	1.004063
C	0.738567	-1.741176	-0.598033
C	-0.543039	-3.925501	-0.628162
C	-1.547126	1.476349	-0.698929
C	2.380452	-0.615933	0.799508
C	2.595449	-0.572247	-0.586551
C	0.314117	2.902358	-1.084819
C	3.263654	-0.024036	1.696431
C	3.712319	0.093611	-1.088854
C	1.508023	3.265813	-0.225568
C	-0.275798	4.100752	-1.803899
C	4.362203	0.607422	1.158988
C	4.597817	0.684550	-0.212100
H	-3.590465	-0.090325	-0.964236
H	-3.904260	-0.398603	2.040256
H	-0.210259	-2.570206	-2.235899
H	-6.036609	-1.533654	1.438993
H	-4.653252	-2.422223	0.826617
H	-5.623640	-1.428091	-0.266428
H	-4.568557	1.892133	1.239667
H	-5.971371	0.948424	1.726683
H	-5.602724	1.159991	0.018895
H	-2.007377	1.083730	1.235716
H	-1.789959	-1.062269	-1.819518
H	-0.676890	-3.956797	0.449043
H	0.358985	-4.482201	-0.880765
H	-1.391695	-4.427739	-1.091376
H	0.610466	2.145974	-1.816212
H	3.115273	-0.060527	2.767114
H	3.876063	0.132763	-2.156990
H	1.247088	4.015682	0.522696
H	1.913091	2.391790	0.284991
H	2.299318	3.678753	-0.850952
H	-1.119480	3.817317	-2.430883
H	0.478316	4.552493	-2.449352
H	-0.605032	4.860635	-1.093460
H	5.477381	1.200610	-0.571852

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	1.754526
S1	C18	1.726212
F2	C25	1.337679
O3	C11	1.215295
O4	C17	1.329382
O4	C20	1.440018
O5	C17	1.211945
N6	C10	1.452269
N6	H36	1.008825
N6	C17	1.359673
N7	C11	1.353555
N7	H37	1.009973
N7	C12	1.455218
N8	C15	1.282958
N8	C19	1.372162
C9	C10	1.526751
C9	C13	1.525420
C9	H28	1.094980
C9	C14	1.525353
C10	H27	1.093082
C10	C11	1.533117
C12	C16	1.523465
C12	C15	1.506218
C12	H29	1.090872
C13	H30	1.090176
C13	H31	1.089080
C13	H32	1.092604
C14	H35	1.092229
C14	H33	1.089091
C14	H34	1.090416
C16	H39	1.089665
C16	H38	1.085940
C16	H40	1.089508
C18	C19	1.403315
C18	C21	1.390992
C19	C22	1.393942
C20	C24	1.516979
C20	H41	1.093103
C20	C23	1.515197
C21	C25	1.376370
C21	H42	1.081532
C22	H43	1.081323
C22	C26	1.379135
C23	H45	1.090260
C23	H44	1.091004
C23	H46	1.089850
C24	H48	1.090581
C24	H47	1.088689
C24	H49	1.091119
C25	C26	1.393322
C26	H50	1.081375

Total SCF energy

	Value	Units
Total Energy	-1588.54669772	Eh
Nuclear Repulsion	2717.98790631	Eh
Electronic Energy	-4306.53460403	Eh
One Electron Energy	-7579.61929276	Eh
Two Electron Energy	3273.08468873	Eh
Potential Energy	-3171.41877499	Eh
Kinetic Energy	1582.87207728	Eh
Virial Ratio	2.00358502
Dispersion correction	-0.029356374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.94651	31.67194	-0.27457
y	7.95574	-7.61876	0.33698
z	-7.90797	7.69963	-0.20833
μ [Debye]			1.22520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54669772	Eh
Final Single Point Energy	-1588.57605409
Nuclear Repulsion	2717.98790631	Eh
Dispersion correction	-0.029356374	Eh

Report data

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