fenoxasulfone_CONF74_water

Title:	fenoxasulfone_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367757
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_CONF74_water
Cl	-0.290737	-0.331838	2.659064
Cl	-1.443135	-2.230969	-3.129521
S	2.925974	-0.365432	0.186652
O	1.498406	2.922537	1.476112
O	3.038965	-0.534990	-1.259463
O	4.136315	-0.338816	0.999446
O	-3.293525	-0.911054	-1.392260
N	2.209737	1.789823	1.495634
C	0.743903	3.056589	0.213518
C	1.147215	1.801365	-0.582269
C	2.031902	1.144932	0.414926
C	1.200790	4.341090	-0.444215
C	-0.728352	3.079812	0.566594
C	1.836340	-1.649318	0.835079
C	0.449064	-1.483974	0.313914
C	-0.567492	-0.871940	1.038056
C	0.146370	-1.900195	-0.982576
C	-1.103208	-1.701823	-1.524247
C	-1.831789	-0.664706	0.508044
C	-2.116256	-1.070713	-0.790856
C	-4.355719	-0.265645	-0.684335
C	-5.556252	-0.219176	-1.593194
H	0.290471	1.184875	-0.861027
H	1.691472	2.041840	-1.497500
H	2.270030	4.318801	-0.657405
H	0.673072	4.477684	-1.388336
H	0.987681	5.206023	0.185002
H	-1.322361	3.155261	-0.344427
H	-1.030602	2.171129	1.087822
H	-0.969876	3.937039	1.196073
H	1.904664	-1.602350	1.920938
H	2.290211	-2.587579	0.505810
H	0.905730	-2.398377	-1.570626
H	-2.586585	-0.185167	1.115005
H	-4.047543	0.744131	-0.397609
H	-4.584518	-0.822590	0.228729
H	-5.887979	-1.219233	-1.871852
H	-5.352012	0.348834	-2.500656
H	-6.377230	0.270824	-1.070702

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	1.730887
Cl2	C18	1.724080
S3	C11	1.769936
S3	O5	1.460399
S3	O6	1.458173
S3	C14	1.804473
O4	N8	1.337690
O4	C9	1.476952
O7	C21	1.430373
O7	C20	1.331593
N8	C11	1.270999
C9	C12	1.513704
C9	C10	1.539976
C9	C13	1.514179
C10	H23	1.091685
C10	H24	1.091646
C10	C11	1.485925
C12	H27	1.090614
C12	H26	1.090187
C12	H25	1.090514
C13	H28	1.090183
C13	H30	1.090603
C13	H29	1.090293
C14	H32	1.093047
C14	H31	1.089020
C14	C15	1.491136
C15	C17	1.394901
C15	C16	1.390091
C16	C19	1.386472
C17	H33	1.081950
C17	C18	1.376301
C18	C20	1.400867
C19	C20	1.390289
C19	H34	1.080776
C21	H35	1.093998
C21	C22	1.506474
C21	H36	1.093720
C22	H38	1.089879
C22	H39	1.089542
C22	H37	1.089866

Solvation input


CPCM Dielectric	-0.04458671Eh
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	-2218.03840957	Eh
Nuclear Repulsion	2467.69549260	Eh
Electronic Energy	-4685.73390217	Eh
One Electron Energy	-7955.91617962	Eh
Two Electron Energy	3270.18227745	Eh
Potential Energy	-4430.07038768	Eh
Kinetic Energy	2212.03197810	Eh
Virial Ratio	2.00271535
Dispersion correction	-0.024939103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.35768	14.28360	-4.07408
y	21.22899	-20.56017	0.66882
z	-3.79365	3.47091	-0.32274
μ [Debye]			10.52611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03840957	Eh
Final Single Point Energy	-2218.06334867
CPCM Dielectric	-0.04458671	Eh
Nuclear Repulsion	2467.6954926	Eh
Dispersion correction	-0.024939103	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License