fenoxasulfone_CONF82_octanol

Title:	fenoxasulfone_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367779
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_CONF82_octanol
Cl	0.689155	-3.262652	1.312892
Cl	-3.199255	0.592180	-1.598402
S	2.554957	-0.216098	0.238253
O	1.686386	2.993498	-1.661761
O	3.967131	-0.488702	-0.001510
O	2.039222	-0.290927	1.598374
O	-3.902380	-1.268854	0.462108
N	1.816668	1.671305	-1.470554
C	2.108133	3.740346	-0.464156
C	2.475046	2.635448	0.545459
C	2.237004	1.438131	-0.300886
C	0.926265	4.573593	-0.014462
C	3.301865	4.585519	-0.857379
C	1.580678	-1.269741	-0.859127
C	0.140994	-1.302836	-0.481097
C	-0.359627	-2.157145	0.495201
C	-0.767073	-0.456644	-1.114239
C	-2.104800	-0.464643	-0.785772
C	-1.702173	-2.178838	0.837495
C	-2.598364	-1.324974	0.202354
C	-4.453777	-2.125352	1.462709
C	-5.931535	-1.844093	1.550020
H	3.511043	2.698105	0.884638
H	1.835990	2.634765	1.430564
H	0.067830	3.946233	0.229919
H	1.190478	5.141689	0.878214
H	0.627091	5.285327	-0.785097
H	3.040907	5.297248	-1.641870
H	3.654694	5.153629	0.004193
H	4.128409	3.967516	-1.211526
H	2.066637	-2.245556	-0.788586
H	1.738049	-0.903119	-1.874454
H	-0.413368	0.214882	-1.885532
H	-2.039212	-2.865724	1.600855
H	-3.968471	-1.933964	2.424710
H	-4.276183	-3.171732	1.195721
H	-6.373675	-2.492052	2.306871
H	-6.435005	-2.044602	0.603940
H	-6.127906	-0.811321	1.839067

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	1.729366
Cl2	C18	1.724840
S3	C11	1.768683
S3	O5	1.458093
S3	O6	1.456541
S3	C14	1.806551
O4	C9	1.473062
O4	N8	1.342285
O7	C20	1.330819
O7	C21	1.427876
N8	C11	1.264585
C9	C10	1.541021
C9	C12	1.514377
C9	C13	1.514575
C10	H23	1.091906
C10	C11	1.485440
C10	H24	1.091698
C12	H26	1.090602
C12	H27	1.090848
C12	H25	1.090969
C13	H30	1.091111
C13	H28	1.090909
C13	H29	1.090662
C14	H32	1.090902
C14	H31	1.092404
C14	C15	1.488856
C15	C17	1.393376
C15	C16	1.390548
C16	C19	1.385664
C17	H33	1.082103
C17	C18	1.377486
C18	C20	1.400060
C19	C20	1.391275
C19	H34	1.080799
C21	H35	1.094348
C21	C22	1.506817
C21	H36	1.094410
C22	H37	1.090028
C22	H38	1.090300
C22	H39	1.090288

Solvation input


CPCM Dielectric	-0.03214081Eh
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	-2218.04305023	Eh
Nuclear Repulsion	2377.01630738	Eh
Electronic Energy	-4595.05935762	Eh
One Electron Energy	-7776.00481994	Eh
Two Electron Energy	3180.94546232	Eh
Potential Energy	-4430.09524552	Eh
Kinetic Energy	2212.05219529	Eh
Virial Ratio	2.00270828
Dispersion correction	-0.020932812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.27050	2.86506	-1.40544
y	20.33785	-19.56042	0.77743
z	5.58590	-5.05255	0.53335
μ [Debye]			4.30167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04305023	Eh
Final Single Point Energy	-2218.06398304
CPCM Dielectric	-0.03214081	Eh
Nuclear Repulsion	2377.01630738	Eh
Dispersion correction	-0.020932812	Eh

Report data

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