fenoxasulfone_CONF14_gas

Title:	fenoxasulfone_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367849
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_CONF14_gas
Cl	0.512740	-3.473925	-0.776943
Cl	-2.846522	1.089894	1.732967
S	2.643751	-0.383798	-0.299970
O	1.747438	3.064134	1.131849
O	2.098850	-0.702278	-1.607193
O	4.055515	-0.549323	-0.014895
O	-3.854037	-1.017015	0.088413
N	2.092348	1.767966	1.154479
C	1.518911	3.513939	-0.242912
C	1.927459	2.302582	-1.102530
C	2.193593	1.314777	-0.022378
C	2.394899	4.729223	-0.477263
C	0.039565	3.831907	-0.369958
C	1.713194	-1.255897	0.989624
C	0.246002	-1.240907	0.733980
C	-0.385749	-2.185091	-0.066328
C	-0.551248	-0.240447	1.286892
C	-1.906575	-0.177721	1.045969
C	-1.750716	-2.144569	-0.307298
C	-2.534578	-1.136720	0.243082
C	-4.556510	-1.881472	-0.788321
C	-4.380818	-1.505151	-2.246428
H	1.138127	1.965451	-1.775807
H	2.818168	2.484178	-1.708993
H	3.449261	4.487083	-0.341964
H	2.260935	5.097979	-1.494689
H	2.139975	5.537795	0.207857
H	-0.187444	4.165130	-1.383400
H	-0.576619	2.956600	-0.157949
H	-0.252702	4.625300	0.318021
H	1.977698	-0.775477	1.931988
H	2.136663	-2.261829	0.992166
H	-0.097659	0.508119	1.922966
H	-2.184968	-2.911893	-0.931463
H	-5.601361	-1.777014	-0.497691
H	-4.283101	-2.926538	-0.608211
H	-3.349300	-1.600810	-2.584419
H	-4.699624	-0.478119	-2.420568
H	-4.994689	-2.156631	-2.868727

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	1.724340
Cl2	C18	1.721138
S3	O6	1.449739
S3	C11	1.779004
S3	O5	1.451612
S3	C14	1.813710
O4	N8	1.341464
O4	C9	1.464417
O7	C20	1.333875
O7	C21	1.417539
N8	C11	1.265157
C9	C13	1.518456
C9	C12	1.516308
C9	C10	1.540532
C10	H23	1.090873
C10	H24	1.092766
C10	C11	1.487721
C12	H27	1.090030
C12	H25	1.090237
C12	H26	1.090451
C13	H30	1.090049
C13	H29	1.091235
C13	H28	1.090704
C14	H31	1.090328
C14	C15	1.489373
C14	H32	1.091436
C15	C16	1.389635
C15	C17	1.393643
C16	C19	1.386666
C17	H33	1.081982
C17	C18	1.378002
C18	C20	1.399534
C19	C20	1.390366
C19	H34	1.080251
C21	H35	1.089537
C21	H36	1.095151
C21	C22	1.516101
C22	H37	1.089687
C22	H39	1.090193
C22	H38	1.089384

Total SCF energy

	Value	Units
Total Energy	-2218.01412501	Eh
Nuclear Repulsion	2426.52709829	Eh
Electronic Energy	-4644.54122330	Eh
One Electron Energy	-7874.33439931	Eh
Two Electron Energy	3229.79317600	Eh
Potential Energy	-4430.10772350	Eh
Kinetic Energy	2212.09359848	Eh
Virial Ratio	2.00267644
Dispersion correction	-0.022833544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.02299	5.28576	-1.73722
y	18.94744	-18.39530	0.55214
z	-12.21073	11.53332	-0.67741
μ [Debye]			4.94293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01412501	Eh
Final Single Point Energy	-2218.03695856
Nuclear Repulsion	2426.52709829	Eh
Dispersion correction	-0.022833544	Eh

Report data

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