fenoxasulfone_CONF108_water

Title:	fenoxasulfone_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367771
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_CONF108_water
Cl	-0.683813	1.666438	1.480017
Cl	-1.838297	-4.156075	-0.298250
S	2.570327	-0.323051	0.183239
O	0.807144	2.262352	-1.984201
O	2.431513	-1.424116	-0.762458
O	3.884853	-0.008924	0.735819
O	-3.652557	-1.961867	-0.485117
N	1.136872	1.046091	-1.531050
C	1.661349	3.297868	-1.372598
C	2.373437	2.542744	-0.236331
C	1.985236	1.153560	-0.589741
C	0.758802	4.414779	-0.899064
C	2.633937	3.757778	-2.440108
C	1.430439	-0.601924	1.556487
C	0.055394	-0.911445	1.073764
C	-0.953931	0.037009	0.961872
C	-0.252336	-2.211527	0.675025
C	-1.495693	-2.534731	0.180144
C	-2.209314	-0.267467	0.460226
C	-2.496291	-1.563237	0.044437
C	-4.714264	-1.026947	-0.700608
C	-5.524843	-0.768841	0.548126
H	3.453120	2.691731	-0.255794
H	2.018597	2.821334	0.758814
H	1.358668	5.195638	-0.431803
H	0.218783	4.864829	-1.732844
H	0.033724	4.063253	-0.165551
H	3.261728	2.936756	-2.789613
H	2.106840	4.181709	-3.295462
H	3.288796	4.528955	-2.033919
H	1.491130	0.271761	2.206073
H	1.869081	-1.445941	2.095628
H	0.499315	-2.984050	0.769271
H	-2.951076	0.515749	0.395557
H	-5.336785	-1.494615	-1.462050
H	-4.323739	-0.100892	-1.129806
H	-4.945905	-0.290146	1.337846
H	-5.945465	-1.694284	0.941211
H	-6.353614	-0.105938	0.298308

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	1.731033
Cl2	C18	1.724817
S3	O6	1.460137
S3	C14	1.806357
S3	C11	1.766412
S3	O5	1.458066
O4	N8	1.339163
O4	C9	1.475133
O7	C20	1.332773
O7	C21	1.430990
N8	C11	1.271744
C9	C10	1.538956
C9	C12	1.512057
C9	C13	1.515593
C10	H24	1.092629
C10	H23	1.090088
C10	C11	1.485069
C12	H25	1.089914
C12	H27	1.089656
C12	H26	1.090575
C13	H28	1.091033
C13	H29	1.090495
C13	H30	1.090204
C14	H32	1.093364
C14	H31	1.090399
C14	C15	1.489823
C15	C17	1.394239
C15	C16	1.389540
C16	C19	1.385764
C17	H33	1.081967
C17	C18	1.376701
C18	C20	1.401219
C19	H34	1.080657
C19	C20	1.390775
C21	C22	1.510958
C21	H35	1.089054
C21	H36	1.092840
C22	H37	1.089943
C22	H39	1.090280
C22	H38	1.089901

Solvation input


CPCM Dielectric	-0.04492448Eh
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	-2218.03669208	Eh
Nuclear Repulsion	2432.96231965	Eh
Electronic Energy	-4650.99901173	Eh
One Electron Energy	-7887.95352293	Eh
Two Electron Energy	3236.95451120	Eh
Potential Energy	-4430.06761993	Eh
Kinetic Energy	2212.03092786	Eh
Virial Ratio	2.00271505
Dispersion correction	-0.023303250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.27580	3.49985	-1.77596
y	26.32579	-23.20956	3.11623
z	-4.87246	6.36642	1.49396
μ [Debye]			9.87607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03669208	Eh
Final Single Point Energy	-2218.05999533
CPCM Dielectric	-0.04492448	Eh
Nuclear Repulsion	2432.96231965	Eh
Dispersion correction	-0.023303250	Eh

Report data

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