fenoxasulfone_CONF10_water

Title:	fenoxasulfone_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367772
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_CONF10_water
Cl	0.530868	-3.222794	1.506024
Cl	-2.774261	0.865712	-1.778152
S	2.747163	-0.354261	0.219205
O	2.138118	2.847614	-1.761930
O	4.140125	-0.578897	-0.150966
O	2.356892	-0.420667	1.622631
O	-3.771861	-0.785461	0.327419
N	2.602713	1.618157	-1.505231
C	1.388700	3.382577	-0.606137
C	1.471103	2.250393	0.435103
C	2.251761	1.253657	-0.339731
C	-0.027703	3.645512	-1.071936
C	2.097575	4.645145	-0.162734
C	1.725825	-1.479454	-0.753888
C	0.278975	-1.336022	-0.426732
C	-0.351488	-2.060203	0.579137
C	-0.502404	-0.431371	-1.142950
C	-1.839831	-0.257919	-0.861381
C	-1.697915	-1.906554	0.867207
C	-2.467259	-0.995809	0.149631
C	-4.486658	-1.480961	1.353535
C	-4.273901	-0.877027	2.723095
H	1.997347	2.552205	1.342703
H	0.490905	1.870346	0.729217
H	-0.050100	4.378596	-1.879147
H	-0.509874	2.731189	-1.419257
H	-0.618048	4.040314	-0.244871
H	1.584315	5.072609	0.698785
H	3.128690	4.440615	0.127839
H	2.100370	5.394145	-0.955475
H	2.121694	-2.475983	-0.546270
H	1.932925	-1.250452	-1.800303
H	-0.050908	0.136701	-1.946129
H	-2.135450	-2.506120	1.652628
H	-4.238426	-2.544985	1.337437
H	-5.531921	-1.391906	1.062176
H	-4.900843	-1.404985	3.441951
H	-4.562447	0.173886	2.738214
H	-3.242221	-0.957184	3.065304

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	1.728956
Cl2	C18	1.725159
S3	C11	1.772916
S3	O5	1.458709
S3	O6	1.458193
S3	C14	1.804467
O4	N8	1.339144
O4	C9	1.477725
O7	C20	1.333357
O7	C21	1.430933
N8	C11	1.270597
C9	C12	1.514035
C9	C13	1.514328
C9	C10	1.540393
C10	H24	1.091662
C10	H23	1.091678
C10	C11	1.484344
C12	H27	1.090143
C12	H25	1.090644
C12	H26	1.090462
C13	H29	1.090625
C13	H30	1.090618
C13	H28	1.090127
C14	H32	1.091016
C14	C15	1.490295
C14	H31	1.092194
C15	C16	1.390573
C15	C17	1.393526
C16	C19	1.385445
C17	C18	1.377707
C17	H33	1.082428
C18	C20	1.400105
C19	C20	1.391496
C19	H34	1.080649
C21	C22	1.511852
C21	H35	1.092715
C21	H36	1.088759
C22	H38	1.089911
C22	H39	1.089906
C22	H37	1.090206

Solvation input


CPCM Dielectric	-0.04297377Eh
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	-2218.03641917	Eh
Nuclear Repulsion	2434.29493637	Eh
Electronic Energy	-4652.33135554	Eh
One Electron Energy	-7889.53103478	Eh
Two Electron Energy	3237.19967924	Eh
Potential Energy	-4430.05645835	Eh
Kinetic Energy	2212.02003918	Eh
Virial Ratio	2.00271986
Dispersion correction	-0.023741342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.89089	6.57814	-3.31275
y	19.76880	-19.22235	0.54645
z	7.54259	-6.88682	0.65577
μ [Debye]			8.69537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03641917	Eh
Final Single Point Energy	-2218.06016051
CPCM Dielectric	-0.04297377	Eh
Nuclear Repulsion	2434.29493637	Eh
Dispersion correction	-0.023741342	Eh

Report data

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