fenoxasulfone_CONF76_gas

Title:	fenoxasulfone_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367823
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF76_gas
Cl	0.439411	-1.486890	-2.166085
Cl	-2.465824	-0.770795	3.266103
S	2.771283	-0.112975	0.951067
O	2.087103	1.921892	-2.209568
O	4.178702	-0.366690	0.731677
O	2.278456	0.406462	2.217182
O	-3.659175	-0.548371	0.675117
N	2.681912	1.011961	-1.433285
C	1.051874	2.648998	-1.472085
C	1.044703	1.977831	-0.086008
C	2.154777	1.003886	-0.281169
C	-0.252514	2.466811	-2.225160
C	1.481691	4.103500	-1.407292
C	1.873835	-1.645512	0.585946
C	0.400481	-1.418309	0.551234
C	-0.325102	-1.300274	-0.626701
C	-0.297651	-1.250092	1.748668
C	-1.645163	-0.972167	1.769796
C	-1.684248	-1.014366	-0.625284
C	-2.362999	-0.837558	0.573713
C	-4.412921	-0.311877	-0.500701
C	-5.809470	0.082488	-0.085331
H	1.253918	2.672571	0.729335
H	0.099620	1.481202	0.147662
H	-0.517721	1.412122	-2.301945
H	-1.060453	2.983903	-1.705919
H	-0.185262	2.875362	-3.233755
H	1.589141	4.528537	-2.405413
H	0.737720	4.691886	-0.868663
H	2.434695	4.210602	-0.887977
H	2.165109	-2.326259	1.389718
H	2.276320	-2.030466	-0.349550
H	0.233771	-1.327165	2.687134
H	-2.199103	-0.940195	-1.572237
H	-4.437882	-1.213324	-1.124247
H	-3.948500	0.486929	-1.091403
H	-5.800325	0.987294	0.521085
H	-6.291041	-0.710129	0.485854
H	-6.414411	0.275279	-0.971017

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.728875
Cl2	C18	1.718421
S3	C11	1.773658
S3	O5	1.446835
S3	O6	1.454559
S3	C14	1.813118
O4	N8	1.335810
O4	C9	1.464330
O7	C21	1.416549
O7	C20	1.331910
N8	C11	1.267007
C9	C13	1.518064
C9	C10	1.540041
C9	C12	1.517149
C10	H24	1.092897
C10	C11	1.489604
C10	H23	1.091430
C12	H27	1.090275
C12	H26	1.090762
C12	H25	1.090229
C13	H30	1.090585
C13	H29	1.090785
C13	H28	1.090159
C14	H32	1.088732
C14	C15	1.491173
C14	H31	1.092843
C15	C17	1.396257
C15	C16	1.388501
C16	C19	1.388893
C17	C18	1.376037
C17	H33	1.081234
C18	C20	1.401436
C19	H34	1.080415
C19	C20	1.389085
C21	H36	1.096680
C21	C22	1.509439
C21	H35	1.096376
C22	H37	1.089265
C22	H39	1.089753
C22	H38	1.089222

Total SCF energy

	Value	Units
Total Energy	-2218.01449073	Eh
Nuclear Repulsion	2463.31564697	Eh
Electronic Energy	-4681.33013771	Eh
One Electron Energy	-7947.33347666	Eh
Two Electron Energy	3266.00333896	Eh
Potential Energy	-4430.11224859	Eh
Kinetic Energy	2212.09775786	Eh
Virial Ratio	2.00267472
Dispersion correction	-0.024704405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.35196	13.68312	-2.66885
y	19.50193	-19.07273	0.42920
z	-12.71253	11.74126	-0.97127
μ [Debye]			7.30090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01449073	Eh
Final Single Point Energy	-2218.03919514
Nuclear Repulsion	2463.31564697	Eh
Dispersion correction	-0.024704405	Eh

Report data

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