fenoxasulfone_CONF115_water

Title:	fenoxasulfone_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367770
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_CONF115_water
Cl	0.445982	-0.968961	-2.254279
Cl	-2.683199	-1.687434	3.046774
S	2.486874	0.167457	1.053267
O	0.544834	2.726856	-0.988379
O	3.940927	0.102958	0.937321
O	1.884020	0.504509	2.338028
O	-3.825587	-1.125437	0.476678
N	0.796973	1.882287	0.019265
C	1.727624	2.872296	-1.858669
C	2.670654	1.760020	-1.367012
C	1.935598	1.340619	-0.146915
C	2.299052	4.251949	-1.602080
C	1.266463	2.697530	-3.288213
C	1.809060	-1.412640	0.495675
C	0.321504	-1.380756	0.425720
C	-0.386515	-1.149540	-0.747326
C	-0.423680	-1.548421	1.592342
C	-1.798131	-1.470722	1.583123
C	-1.768747	-1.064090	-0.775905
C	-2.498353	-1.210245	0.398436
C	-4.570630	-0.798821	-0.700231
C	-6.018745	-0.658727	-0.310333
H	2.778954	0.937511	-2.077494
H	3.668767	2.135934	-1.141150
H	3.180357	4.405401	-2.224990
H	1.574949	5.029537	-1.847069
H	2.600481	4.371778	-0.560318
H	0.825682	1.714434	-3.450569
H	0.532931	3.456929	-3.561024
H	2.117483	2.800615	-3.961280
H	2.164843	-2.130324	1.240295
H	2.295255	-1.650301	-0.450708
H	0.089253	-1.753943	2.522484
H	-2.266216	-0.882955	-1.717918
H	-4.444336	-1.586704	-1.448321
H	-4.196421	0.135985	-1.126844
H	-6.161792	0.137525	0.419877
H	-6.418695	-1.586496	0.098403
H	-6.600457	-0.406731	-1.196541

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	1.731060
Cl2	C18	1.724118
S3	C14	1.807497
S3	O5	1.460094
S3	O6	1.458646
S3	C11	1.766536
O4	N8	1.338737
O4	C9	1.475652
O7	C21	1.430693
O7	C20	1.332240
N8	C11	1.271805
C9	C10	1.538892
C9	C13	1.512220
C9	C12	1.515193
C10	H24	1.090208
C10	H23	1.092261
C10	C11	1.484871
C12	H26	1.090407
C12	H27	1.091094
C12	H25	1.090075
C13	H30	1.089899
C13	H28	1.089553
C13	H29	1.090496
C14	H31	1.093669
C14	H32	1.090188
C14	C15	1.489541
C15	C17	1.394424
C15	C16	1.389528
C16	C19	1.385166
C17	H33	1.081898
C17	C18	1.376676
C18	C20	1.400586
C19	H34	1.080590
C19	C20	1.390238
C21	H36	1.093569
C21	C22	1.506215
C21	H35	1.093777
C22	H37	1.089810
C22	H39	1.089613
C22	H38	1.089853

Solvation input


CPCM Dielectric	-0.04413160Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.03839686	Eh
Nuclear Repulsion	2432.65581163	Eh
Electronic Energy	-4650.69420850	Eh
One Electron Energy	-7887.34424598	Eh
Two Electron Energy	3236.65003749	Eh
Potential Energy	-4430.07652995	Eh
Kinetic Energy	2212.03813309	Eh
Virial Ratio	2.00271255
Dispersion correction	-0.023082550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00125	3.43519	-0.56606
y	17.25503	-17.51985	-0.26482
z	-20.63377	16.84000	-3.79377
μ [Debye]			9.77295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03839686	Eh
Final Single Point Energy	-2218.06147941
CPCM Dielectric	-0.0441316	Eh
Nuclear Repulsion	2432.65581163	Eh
Dispersion correction	-0.023082550	Eh

Report data

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