fenoxasulfone_CONF86_octanol

Title:	fenoxasulfone_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367777
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_CONF86_octanol
Cl	0.629566	-3.520373	-0.565189
Cl	-3.186211	0.972608	1.363361
S	2.528666	-0.260990	-0.263474
O	1.706030	3.268446	0.972660
O	1.992860	-0.602305	-1.573801
O	3.942623	-0.493859	0.004412
O	-3.939262	-1.343170	-0.146199
N	1.796753	1.930468	1.034813
C	2.203419	3.767196	-0.320743
C	2.541121	2.482118	-1.102418
C	2.240630	1.470746	-0.056472
C	3.430109	4.609123	-0.037122
C	1.083998	4.564121	-0.956693
C	1.569176	-1.062167	1.041212
C	0.123047	-1.176334	0.704141
C	-0.400330	-2.241047	-0.020781
C	-0.771018	-0.193246	1.124773
C	-2.113838	-0.268013	0.828064
C	-1.750291	-2.337884	-0.319068
C	-2.631084	-1.344430	0.096964
C	-4.516316	-2.419574	-0.886758
C	-5.989671	-2.140361	-1.035065
H	1.915906	2.341762	-1.986241
H	3.584178	2.443442	-1.422463
H	4.210812	4.023453	0.450882
H	3.837878	4.997015	-0.971159
H	3.187196	5.460751	0.599981
H	0.804069	5.418618	-0.338860
H	1.405458	4.946209	-1.926132
H	0.198377	3.947533	-1.116367
H	1.738913	-0.490158	1.954691
H	2.058692	-2.029872	1.171563
H	-0.400092	0.644292	1.700801
H	-2.106501	-3.191812	-0.877725
H	-4.353090	-3.363703	-0.357894
H	-4.038828	-2.494788	-1.868470
H	-6.450323	-2.948670	-1.603008
H	-6.169301	-1.209818	-1.573931
H	-6.488937	-2.086069	-0.067253

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	1.730243
Cl2	C18	1.725012
S3	O6	1.457829
S3	C11	1.767689
S3	O5	1.456208
S3	C14	1.806851
O4	C9	1.472766
O4	N8	1.342490
O7	C20	1.330586
O7	C21	1.428308
N8	C11	1.264624
C9	C12	1.514612
C9	C10	1.541585
C9	C13	1.514142
C10	H24	1.091738
C10	C11	1.485655
C10	H23	1.091667
C12	H25	1.091171
C12	H27	1.090952
C12	H26	1.090487
C13	H28	1.090983
C13	H29	1.090477
C13	H30	1.090872
C14	H31	1.091077
C14	H32	1.092278
C14	C15	1.489275
C15	C17	1.393824
C15	C16	1.390341
C16	C19	1.385910
C17	H33	1.082065
C17	C18	1.377241
C18	C20	1.400259
C19	H34	1.080822
C19	C20	1.391341
C21	H36	1.094262
C21	C22	1.506894
C21	H35	1.094404
C22	H39	1.090355
C22	H37	1.090011
C22	H38	1.090208

Solvation input


CPCM Dielectric	-0.03195363Eh
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	-2218.04314446	Eh
Nuclear Repulsion	2372.18258714	Eh
Electronic Energy	-4590.22573160	Eh
One Electron Energy	-7766.34876696	Eh
Two Electron Energy	3176.12303536	Eh
Potential Energy	-4430.09131742	Eh
Kinetic Energy	2212.04817296	Eh
Virial Ratio	2.00271015
Dispersion correction	-0.020890220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49187	2.17674	-1.31514
y	18.74526	-18.08098	0.66428
z	-8.89594	8.33649	-0.55944
μ [Debye]			4.00591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04314446	Eh
Final Single Point Energy	-2218.06403468
CPCM Dielectric	-0.03195363	Eh
Nuclear Repulsion	2372.18258714	Eh
Dispersion correction	-0.020890220	Eh

Report data

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