fenoxasulfone_CONF85_octanol

Title:	fenoxasulfone_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367778
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_CONF85_octanol
Cl	0.634432	-3.515446	-0.573894
Cl	-3.169656	0.990266	1.349852
S	2.544269	-0.271756	-0.244038
O	1.679554	3.249222	0.980969
O	2.023204	-0.620775	-1.558672
O	3.957411	-0.499267	0.035489
O	-3.924351	-1.309515	-0.182092
N	1.797116	1.914257	1.047830
C	2.162581	3.752165	-0.316346
C	2.506725	2.469630	-1.099873
C	2.239840	1.457654	-0.045396
C	3.384523	4.603442	-0.040476
C	1.030899	4.538845	-0.942810
C	1.575042	-1.070158	1.054313
C	0.130794	-1.177119	0.706073
C	-0.392782	-2.232814	-0.031502
C	-0.760581	-0.191282	1.125704
C	-2.100849	-0.254590	0.815843
C	-1.740414	-2.318146	-0.343670
C	-2.618615	-1.322008	0.072223
C	-4.510122	-2.392431	-0.906492
C	-5.985674	-2.114996	-1.035819
H	1.868808	2.315811	-1.972450
H	3.544639	2.447492	-1.437759
H	4.173275	4.022252	0.440013
H	3.782395	4.997012	-0.976400
H	3.139883	5.451191	0.601099
H	1.340462	4.924714	-1.914588
H	0.150236	3.913399	-1.095572
H	0.747414	5.389970	-0.321972
H	1.738577	-0.495332	1.967196
H	2.060781	-2.038825	1.191976
H	-0.389679	0.638843	1.712199
H	-2.097271	-3.164556	-0.913325
H	-4.339104	-3.331906	-0.371756
H	-4.045615	-2.475400	-1.893874
H	-6.470136	-2.053298	-0.060869
H	-6.454671	-2.927778	-1.590506
H	-6.173884	-1.188637	-1.579061

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	1.730463
Cl2	C18	1.725451
S3	O6	1.458378
S3	C11	1.767200
S3	O5	1.456566
S3	C14	1.806256
O4	C9	1.472852
O4	N8	1.341798
O7	C20	1.330330
O7	C21	1.428492
N8	C11	1.264766
C9	C12	1.514569
C9	C10	1.541832
C9	C13	1.513944
C10	H24	1.091752
C10	C11	1.485680
C10	H23	1.091782
C12	H25	1.091229
C12	H27	1.090938
C12	H26	1.090483
C13	H30	1.090971
C13	H28	1.090448
C13	H29	1.090911
C14	H31	1.091111
C14	H32	1.092341
C14	C15	1.489484
C15	C17	1.393741
C15	C16	1.390194
C16	C19	1.385945
C17	H33	1.081967
C17	C18	1.377077
C18	C20	1.400155
C19	H34	1.080862
C19	C20	1.391580
C21	H35	1.094442
C21	H36	1.094337
C21	C22	1.506967
C22	H37	1.090430
C22	H38	1.090069
C22	H39	1.090264

Solvation input


CPCM Dielectric	-0.03204643Eh
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	-2218.04310452	Eh
Nuclear Repulsion	2375.18697205	Eh
Electronic Energy	-4593.23007657	Eh
One Electron Energy	-7772.35079007	Eh
Two Electron Energy	3179.12071349	Eh
Potential Energy	-4430.09023062	Eh
Kinetic Energy	2212.04712609	Eh
Virial Ratio	2.00271060
Dispersion correction	-0.020951992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.86647	2.49380	-1.37268
y	18.71078	-18.03315	0.67763
z	-8.84239	8.27547	-0.56692
μ [Debye]			4.14930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04310452	Eh
Final Single Point Energy	-2218.06405652
CPCM Dielectric	-0.03204643	Eh
Nuclear Repulsion	2375.18697205	Eh
Dispersion correction	-0.020951992	Eh

Report data

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