fenoxasulfone_CONF4_octanol

Title:	fenoxasulfone_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367793
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_CONF4_octanol
Cl	0.449840	-3.308633	1.300639
Cl	-2.853895	1.059286	-1.602779
S	2.678482	-0.387471	0.217020
O	1.808299	2.876160	-1.571474
O	4.065789	-0.607655	-0.170386
O	2.282838	-0.545167	1.610644
O	-3.806129	-0.651951	0.471961
N	2.163030	1.590735	-1.441422
C	1.546040	3.481644	-0.252272
C	1.918072	2.364781	0.741388
C	2.221245	1.271816	-0.218165
C	0.071350	3.825471	-0.202849
C	2.432637	4.703015	-0.136997
C	1.630345	-1.414556	-0.839767
C	0.189131	-1.282741	-0.483519
C	-0.429660	-2.060917	0.489073
C	-0.596940	-0.325664	-1.122882
C	-1.921786	-0.145171	-0.792307
C	-1.764250	-1.899398	0.827217
C	-2.531337	-0.922015	0.200354
C	-4.531390	-1.424212	1.429387
C	-5.021812	-2.737620	0.863423
H	2.787651	2.611338	1.355029
H	1.099091	2.106720	1.414444
H	-0.194861	4.545575	-0.977841
H	-0.550898	2.937676	-0.328331
H	-0.172884	4.268868	0.763317
H	2.195402	5.437744	-0.907734
H	2.285027	5.179709	0.832696
H	3.487316	4.437982	-0.223333
H	2.019595	-2.427497	-0.714997
H	1.833096	-1.107818	-1.866874
H	-0.160491	0.282768	-1.903761
H	-2.190707	-2.541210	1.585277
H	-5.377501	-0.794150	1.701284
H	-3.938278	-1.568760	2.336424
H	-4.210846	-3.413539	0.591120
H	-5.644641	-2.575876	-0.016835
H	-5.631881	-3.241626	1.614264

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	1.728859
Cl2	C18	1.725227
S3	C11	1.775299
S3	O5	1.457115
S3	O6	1.457254
S3	C14	1.808395
O4	N8	1.339800
O4	C9	1.475020
O7	C20	1.331090
O7	C21	1.427955
N8	C11	1.265486
C9	C12	1.515048
C9	C13	1.513635
C9	C10	1.540503
C10	H24	1.091022
C10	H23	1.092480
C10	C11	1.485674
C12	H26	1.091384
C12	H27	1.090746
C12	H25	1.090885
C13	H29	1.090564
C13	H28	1.090937
C13	H30	1.090891
C14	H32	1.090938
C14	C15	1.490431
C14	H31	1.092306
C15	C16	1.390825
C15	C17	1.393804
C16	C19	1.386204
C17	C18	1.377343
C17	H33	1.081873
C18	C20	1.400148
C19	C20	1.391638
C19	H34	1.080946
C21	C22	1.511909
C21	H36	1.093340
C21	H35	1.089408
C22	H39	1.090857
C22	H38	1.090381
C22	H37	1.090267

Solvation input


CPCM Dielectric	-0.03334342Eh
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	-2218.04026709	Eh
Nuclear Repulsion	2424.97728049	Eh
Electronic Energy	-4643.01754758	Eh
One Electron Energy	-7871.38158929	Eh
Two Electron Energy	3228.36404171	Eh
Potential Energy	-4430.07226926	Eh
Kinetic Energy	2212.03200217	Eh
Virial Ratio	2.00271617
Dispersion correction	-0.023125242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.61362	6.09282	-2.52079
y	16.21868	-15.56515	0.65353
z	5.58589	-4.78904	0.79685
μ [Debye]			6.92213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04026709	Eh
Final Single Point Energy	-2218.06339233
CPCM Dielectric	-0.03334342	Eh
Nuclear Repulsion	2424.97728049	Eh
Dispersion correction	-0.023125242	Eh

Report data

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