fenoxasulfone_CONF89_octanol

Title:	fenoxasulfone_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367775
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_CONF89_octanol
Cl	-0.483218	1.500652	1.847763
Cl	-1.922048	-4.065739	-0.466418
S	2.582802	-0.341718	-0.016336
O	0.493201	2.347701	-1.715827
O	2.379893	-1.361495	-1.035976
O	3.929681	-0.029990	0.448234
O	-3.725372	-1.882498	-0.116242
N	0.896183	1.113699	-1.390813
C	1.443441	3.353260	-1.206651
C	2.326504	2.547050	-0.236927
C	1.886566	1.174634	-0.601148
C	0.641734	4.450403	-0.542217
C	2.232944	3.858671	-2.398618
C	1.585862	-0.770204	1.428716
C	0.161903	-1.018405	1.070701
C	-0.838174	-0.060614	1.186905
C	-0.207951	-2.258890	0.553297
C	-1.503829	-2.517626	0.167228
C	-2.147037	-0.302317	0.803484
C	-2.500377	-1.539496	0.275491
C	-4.760057	-0.900223	-0.196834
C	-4.601058	0.015947	-1.389406
H	3.390469	2.706211	-0.414588
H	2.129933	2.768701	0.815246
H	-0.025105	4.939460	-1.253800
H	0.043072	4.067726	0.284299
H	1.315554	5.209617	-0.144255
H	2.785999	3.052165	-2.883409
H	1.578061	4.321183	-3.138397
H	2.954413	4.609649	-2.074517
H	1.729062	0.023101	2.162768
H	2.066196	-1.670825	1.821254
H	0.537891	-3.037150	0.459572
H	-2.881750	0.481206	0.923457
H	-4.832769	-0.339093	0.738974
H	-5.676307	-1.481723	-0.289561
H	-4.565006	-0.552807	-2.318851
H	-3.707548	0.637975	-1.333411
H	-5.462119	0.683614	-1.440151

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	1.732131
Cl2	C18	1.724259
S3	O6	1.458452
S3	O5	1.456291
S3	C11	1.768070
S3	C14	1.807115
O4	N8	1.338204
O4	C9	1.474234
O7	C20	1.331059
O7	C21	1.428962
N8	C11	1.268126
C9	C10	1.539526
C9	C12	1.512590
C9	C13	1.516424
C10	H24	1.093086
C10	H23	1.090375
C10	C11	1.486515
C12	H27	1.090327
C12	H26	1.089939
C12	H25	1.090964
C13	H28	1.091487
C13	H29	1.090900
C13	H30	1.090654
C14	H31	1.090262
C14	H32	1.093584
C14	C15	1.489106
C15	C17	1.394024
C15	C16	1.389612
C16	C19	1.385119
C17	C18	1.376697
C17	H33	1.082014
C18	C20	1.400560
C19	H34	1.080789
C19	C20	1.390769
C21	H35	1.093568
C21	H36	1.089153
C21	C22	1.512242
C22	H38	1.090144
C22	H39	1.090771
C22	H37	1.090252

Solvation input


CPCM Dielectric	-0.03674037Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.04085671	Eh
Nuclear Repulsion	2447.23063297	Eh
Electronic Energy	-4665.27148968	Eh
One Electron Energy	-7916.47567106	Eh
Two Electron Energy	3251.20418138	Eh
Potential Energy	-4430.08572209	Eh
Kinetic Energy	2212.04486538	Eh
Virial Ratio	2.00271061
Dispersion correction	-0.023582055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.98265	2.47843	-1.50422
y	28.30470	-25.43970	2.86501
z	-8.35896	9.87047	1.51151
μ [Debye]			9.07803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04085671	Eh
Final Single Point Energy	-2218.06443876
CPCM Dielectric	-0.03674037	Eh
Nuclear Repulsion	2447.23063297	Eh
Dispersion correction	-0.023582055	Eh

Report data

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