fenoxasulfone_CONF108_octanol

Title:	fenoxasulfone_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367807
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_CONF108_octanol
Cl	-0.575129	1.590937	1.833537
Cl	-1.740641	-3.945329	-0.697729
S	2.671396	-0.310037	0.352097
O	0.635245	2.032022	-1.842646
O	2.676078	-1.420154	-0.590697
O	3.922797	0.141443	0.948894
O	-3.515022	-1.711731	-0.669669
N	1.065192	0.872724	-1.335212
C	1.473738	3.146684	-1.367250
C	2.289588	2.516275	-0.224438
C	1.962799	1.086466	-0.464658
C	0.544618	4.253879	-0.923713
C	2.359018	3.555871	-2.528012
C	1.508650	-0.698179	1.686408
C	0.138055	-0.939496	1.154998
C	-0.852002	0.035148	1.123003
C	-0.172288	-2.173444	0.585432
C	-1.398017	-2.407147	0.003304
C	-2.089030	-0.179530	0.538179
C	-2.377906	-1.407060	-0.048415
C	-4.559123	-0.744022	-0.789178
C	-5.397430	-0.631785	0.464075
H	3.356514	2.722824	-0.313171
H	1.971429	2.841557	0.769077
H	1.124502	5.094632	-0.542486
H	-0.060839	4.617293	-1.755200
H	-0.123992	3.919311	-0.130184
H	3.000519	2.733154	-2.849464
H	1.764154	3.883260	-3.381623
H	3.003982	4.383397	-2.230443
H	1.568695	0.116792	2.407620
H	1.930267	-1.591014	2.156343
H	0.565733	-2.964659	0.603666
H	-2.813652	0.622036	0.540847
H	-5.170154	-1.103796	-1.616294
H	-4.150939	0.223884	-1.093488
H	-4.831162	-0.275197	1.324752
H	-5.846699	-1.590815	0.722760
H	-6.206378	0.078053	0.286501

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	1.732627
Cl2	C18	1.724773
S3	O5	1.456448
S3	C11	1.766188
S3	O6	1.458083
S3	C14	1.811910
O4	C9	1.473616
O4	N8	1.336531
O7	C20	1.331095
O7	C21	1.428597
N8	C11	1.268561
C9	C12	1.511909
C9	C10	1.539171
C9	C13	1.516088
C10	H23	1.090352
C10	H24	1.092751
C10	C11	1.486220
C12	H25	1.090167
C12	H27	1.090258
C12	H26	1.090880
C13	H28	1.091658
C13	H29	1.090733
C13	H30	1.090562
C14	H32	1.093505
C14	H31	1.089922
C14	C15	1.489685
C15	C17	1.394039
C15	C16	1.389665
C16	C19	1.385043
C17	C18	1.376917
C17	H33	1.082141
C18	C20	1.401082
C19	H34	1.080552
C19	C20	1.390817
C21	C22	1.511952
C21	H35	1.089457
C21	H36	1.093646
C22	H39	1.090779
C22	H37	1.090220
C22	H38	1.090183

Solvation input


CPCM Dielectric	-0.03650765Eh
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	-2218.03975003	Eh
Nuclear Repulsion	2452.54965712	Eh
Electronic Energy	-4670.58940715	Eh
One Electron Energy	-7927.09835574	Eh
Two Electron Energy	3256.50894859	Eh
Potential Energy	-4430.09185611	Eh
Kinetic Energy	2212.05210608	Eh
Virial Ratio	2.00270683
Dispersion correction	-0.023762866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.71753	4.83118	-1.88635
y	25.68035	-22.78222	2.89813
z	-5.76947	6.93384	1.16438
μ [Debye]			9.27434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03975003	Eh
Final Single Point Energy	-2218.0635129
CPCM Dielectric	-0.03650765	Eh
Nuclear Repulsion	2452.54965712	Eh
Dispersion correction	-0.023762866	Eh

Report data

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