fenoxasulfone_CONF115_octanol

Title:	fenoxasulfone_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367805
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_CONF115_octanol
Cl	0.488674	-1.051235	-2.257028
Cl	-2.673525	-1.599252	3.046476
S	2.519519	0.136625	1.041147
O	0.481559	2.609369	-1.015942
O	3.968386	0.078277	0.884880
O	1.941565	0.472475	2.335332
O	-3.793879	-1.077260	0.462262
N	0.761695	1.769619	-0.013167
C	1.673984	2.838345	-1.852026
C	2.667825	1.773453	-1.355160
C	1.931251	1.299946	-0.154270
C	2.156160	4.245071	-1.557304
C	1.262151	2.661910	-3.296800
C	1.833028	-1.449720	0.505922
C	0.345862	-1.408817	0.430285
C	-0.354235	-1.194511	-0.750368
C	-0.405987	-1.533416	1.598047
C	-1.778910	-1.434992	1.581663
C	-1.734586	-1.085934	-0.786257
C	-2.470629	-1.189467	0.388805
C	-4.533139	-0.751862	-0.715656
C	-5.975712	-0.564812	-0.322866
H	2.833508	0.967656	-2.074116
H	3.640802	2.198056	-1.105747
H	3.039475	4.468235	-2.156828
H	1.390957	4.983217	-1.801515
H	2.427459	4.363534	-0.506763
H	0.887159	1.656516	-3.487306
H	0.488799	3.377915	-3.577958
H	2.120554	2.828405	-3.948005
H	2.183777	-2.157990	1.261988
H	2.318275	-1.708230	-0.435151
H	0.100242	-1.716814	2.536534
H	-2.225305	-0.917224	-1.734134
H	-4.433334	-1.556168	-1.451254
H	-4.137130	0.165401	-1.161670
H	-6.092836	0.246200	0.396321
H	-6.400249	-1.474444	0.102308
H	-6.555293	-0.309594	-1.210171

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	1.732353
Cl2	C18	1.724237
S3	C14	1.809482
S3	O5	1.458437
S3	O6	1.456620
S3	C11	1.768727
O4	N8	1.337615
O4	C9	1.474227
O7	C21	1.428244
O7	C20	1.330029
N8	C11	1.268213
C9	C13	1.512649
C9	C10	1.539023
C9	C12	1.515992
C10	H24	1.090495
C10	H23	1.092546
C10	C11	1.486232
C12	H26	1.090887
C12	H27	1.091455
C12	H25	1.090631
C13	H29	1.090773
C13	H30	1.090250
C13	H28	1.089830
C14	H31	1.093758
C14	H32	1.089913
C14	C15	1.489650
C15	C17	1.394443
C15	C16	1.389246
C16	C19	1.385080
C17	H33	1.081971
C17	C18	1.376544
C18	C20	1.400596
C19	H34	1.080620
C19	C20	1.390413
C21	C22	1.506748
C21	H36	1.094131
C21	H35	1.094520
C22	H37	1.090270
C22	H39	1.090120
C22	H38	1.090154

Solvation input


CPCM Dielectric	-0.03621993Eh
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	-2218.04244785	Eh
Nuclear Repulsion	2438.18943171	Eh
Electronic Energy	-4656.23187955	Eh
One Electron Energy	-7898.38988617	Eh
Two Electron Energy	3242.15800662	Eh
Potential Energy	-4430.09092045	Eh
Kinetic Energy	2212.04847261	Eh
Virial Ratio	2.00270969
Dispersion correction	-0.023204477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.35205	3.73516	-0.61689
y	17.67274	-17.79065	-0.11790
z	-20.42978	16.91655	-3.51322
μ [Debye]			9.07148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04244785	Eh
Final Single Point Energy	-2218.06565233
CPCM Dielectric	-0.03621993	Eh
Nuclear Repulsion	2438.18943171	Eh
Dispersion correction	-0.023204477	Eh

Report data

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