fenoxasulfone_CONF134_octanol

Title:	fenoxasulfone_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367801
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_CONF134_octanol
Cl	-1.072730	-0.761515	-2.488503
Cl	-2.163043	-2.203538	3.444476
S	1.038672	1.313510	0.057118
O	4.413971	1.711121	-1.688542
O	1.129603	1.554175	1.492599
O	-0.053928	1.938413	-0.676942
O	-4.033857	-2.405347	1.293149
N	3.336121	1.065008	-1.214620
C	4.285758	3.162707	-1.482004
C	2.987698	3.301744	-0.661386
C	2.544853	1.884060	-0.664697
C	4.171821	3.800879	-2.851880
C	5.514100	3.622293	-0.726081
C	1.034098	-0.468830	-0.243582
C	-0.318634	-0.989239	0.109113
C	-1.340014	-1.137961	-0.821806
C	-0.603693	-1.321601	1.432723
C	-1.844424	-1.791901	1.800653
C	-2.592707	-1.614092	-0.468623
C	-2.865840	-1.944243	0.854590
C	-5.107838	-2.589578	0.370495
C	-6.294875	-3.105873	1.142185
H	3.158626	3.662035	0.355465
H	2.257525	3.962681	-1.131350
H	3.299483	3.429676	-3.392389
H	4.068323	4.881820	-2.751930
H	5.060162	3.604369	-3.453869
H	5.457634	4.696213	-0.545360
H	5.596353	3.123530	0.240435
H	6.424814	3.428600	-1.294654
H	1.815399	-0.898425	0.383601
H	1.298073	-0.636683	-1.287122
H	0.171670	-1.222729	2.181454
H	-3.349153	-1.722731	-1.233038
H	-4.812768	-3.302309	-0.405938
H	-5.348671	-1.639197	-0.115708
H	-7.128339	-3.256363	0.456043
H	-6.615741	-2.397719	1.906416
H	-6.079320	-4.062156	1.619550

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	1.729460
Cl2	C18	1.724273
S3	C14	1.807533
S3	C11	1.764972
S3	O5	1.458353
S3	O6	1.457094
O4	C9	1.471801
O4	N8	1.343065
O7	C20	1.330118
O7	C21	1.427819
N8	C11	1.264661
C9	C10	1.541981
C9	C12	1.515521
C9	C13	1.513758
C10	H24	1.091264
C10	H23	1.092251
C10	C11	1.485244
C12	H27	1.090943
C12	H26	1.090475
C12	H25	1.091291
C13	H30	1.090959
C13	H28	1.090483
C13	H29	1.090726
C14	H31	1.090111
C14	H32	1.089419
C14	C15	1.491678
C15	C17	1.394154
C15	C16	1.389944
C16	C19	1.385886
C17	C18	1.376942
C17	H33	1.082387
C18	C20	1.400548
C19	H34	1.080899
C19	C20	1.390861
C21	C22	1.507024
C21	H35	1.094486
C21	H36	1.094357
C22	H38	1.090177
C22	H39	1.090330
C22	H37	1.090000

Solvation input


CPCM Dielectric	-0.03322988Eh
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	-2218.04348431	Eh
Nuclear Repulsion	2314.08191606	Eh
Electronic Energy	-4532.12540037	Eh
One Electron Energy	-7650.49616214	Eh
Two Electron Energy	3118.37076176	Eh
Potential Energy	-4430.09237366	Eh
Kinetic Energy	2212.04888935	Eh
Virial Ratio	2.00270997
Dispersion correction	-0.020040571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.70918	-9.33718	0.37200
y	14.26080	-14.02908	0.23172
z	-8.87965	7.66406	-1.21559
μ [Debye]			3.28447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04348431	Eh
Final Single Point Energy	-2218.06352488
CPCM Dielectric	-0.03322988	Eh
Nuclear Repulsion	2314.08191606	Eh
Dispersion correction	-0.020040571	Eh

Report data

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