fenoxasulfone_CONF107_octanol

Title:	fenoxasulfone_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367808
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_CONF107_octanol
Cl	-0.665550	1.653418	1.548399
Cl	-1.822297	-4.136784	-0.334544
S	2.585216	-0.324510	0.199519
O	0.739416	2.251143	-1.909564
O	2.447089	-1.423419	-0.745583
O	3.895088	0.003896	0.750991
O	-3.632035	-1.940827	-0.483419
N	1.087275	1.039683	-1.460219
C	1.630294	3.285599	-1.355456
C	2.384961	2.541614	-0.239335
C	1.979228	1.149399	-0.565552
C	0.762535	4.421420	-0.860909
C	2.559109	3.715811	-2.474015
C	1.450377	-0.615409	1.576635
C	0.072337	-0.918193	1.097817
C	-0.936988	0.031922	1.003324
C	-0.236105	-2.210660	0.675277
C	-1.479277	-2.525274	0.174815
C	-2.192082	-0.262996	0.494687
C	-2.479076	-1.550678	0.053888
C	-4.686306	-1.005071	-0.715179
C	-5.532874	-0.767971	0.513963
H	3.463752	2.688680	-0.297277
H	2.065475	2.829569	0.765621
H	0.192424	4.867499	-1.677052
H	0.063342	4.089135	-0.093651
H	1.388525	5.202577	-0.428639
H	3.241396	4.487366	-2.115147
H	3.161507	2.881776	-2.838332
H	1.998704	4.129341	-3.313611
H	1.514851	0.250731	2.235848
H	1.891215	-1.464680	2.106018
H	0.516591	-2.984429	0.750500
H	-2.934183	0.521210	0.445354
H	-5.287049	-1.461078	-1.501703
H	-4.287034	-0.071143	-1.119982
H	-6.354119	-0.098879	0.253944
H	-4.976524	-0.305954	1.329964
H	-5.965934	-1.700054	0.877884

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	1.732061
Cl2	C18	1.724550
S3	O6	1.458676
S3	C14	1.808018
S3	C11	1.767756
S3	O5	1.455987
O4	N8	1.338115
O4	C9	1.473363
O7	C20	1.330500
O7	C21	1.428579
N8	C11	1.268088
C9	C10	1.539078
C9	C12	1.512505
C9	C13	1.516230
C10	H24	1.093127
C10	H23	1.090310
C10	C11	1.486371
C12	H27	1.090379
C12	H26	1.089940
C12	H25	1.090918
C13	H29	1.091432
C13	H30	1.090863
C13	H28	1.090687
C14	H32	1.093547
C14	H31	1.090375
C14	C15	1.489946
C15	C17	1.394327
C15	C16	1.389383
C16	C19	1.385983
C17	H33	1.082094
C17	C18	1.376561
C18	C20	1.401449
C19	H34	1.080799
C19	C20	1.390969
C21	C22	1.511186
C21	H35	1.089704
C21	H36	1.093392
C22	H38	1.090341
C22	H37	1.090751
C22	H39	1.090302

Solvation input


CPCM Dielectric	-0.03711482Eh
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	-2218.04061477	Eh
Nuclear Repulsion	2435.55063492	Eh
Electronic Energy	-4653.59124970	Eh
One Electron Energy	-7893.09911685	Eh
Two Electron Energy	3239.50786715	Eh
Potential Energy	-4430.08118089	Eh
Kinetic Energy	2212.04056612	Eh
Virial Ratio	2.00271245
Dispersion correction	-0.023361206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.41120	3.71966	-1.69154
y	26.22839	-23.29237	2.93602
z	-5.23859	6.53258	1.29399
μ [Debye]			9.21938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04061477	Eh
Final Single Point Energy	-2218.06397598
CPCM Dielectric	-0.03711482	Eh
Nuclear Repulsion	2435.55063492	Eh
Dispersion correction	-0.023361206	Eh

Report data

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