fenoxasulfone_CONF51_octanol

Title:	fenoxasulfone_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367788
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_CONF51_octanol
Cl	0.570084	-3.326061	1.412331
Cl	-2.856868	0.780617	-1.726890
S	2.652368	-0.317712	0.339083
O	1.804580	2.792648	-1.714305
O	4.072970	-0.537144	0.100771
O	2.134095	-0.394366	1.698414
O	-3.796083	-0.969146	0.337483
N	2.122022	1.512182	-1.480469
C	1.638392	3.530186	-0.449453
C	1.991422	2.488071	0.629665
C	2.224074	1.304040	-0.236761
C	0.190465	3.970007	-0.376760
C	2.600012	4.698304	-0.481666
C	1.720312	-1.428571	-0.738308
C	0.261080	-1.373018	-0.445484
C	-0.347707	-2.158032	0.527207
C	-0.549656	-0.474495	-1.137231
C	-1.892922	-0.356694	-0.858895
C	-1.700227	-2.060030	0.813100
C	-2.494593	-1.146338	0.127858
C	-4.453873	-1.726260	1.353503
C	-5.893511	-1.283725	1.398690
H	2.884224	2.751974	1.201264
H	1.180037	2.321597	1.339949
H	-0.488449	3.115677	-0.391065
H	0.016308	4.519205	0.549249
H	-0.065653	4.628304	-1.208146
H	2.517131	5.271866	0.442059
H	3.633213	4.360984	-0.575780
H	2.378104	5.370553	-1.311713
H	2.163461	-2.412179	-0.568071
H	1.951782	-1.138181	-1.764019
H	-0.115486	0.140391	-1.914157
H	-2.124922	-2.699134	1.574319
H	-3.968030	-1.554563	2.319008
H	-4.384874	-2.794259	1.124726
H	-6.397871	-1.459206	0.448075
H	-5.980576	-0.226577	1.650797
H	-6.418657	-1.853817	2.165020

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	1.729184
Cl2	C18	1.725133
S3	C11	1.773446
S3	O5	1.457070
S3	O6	1.456799
S3	C14	1.806518
O4	N8	1.339792
O4	C9	1.473578
O7	C20	1.330119
O7	C21	1.427657
N8	C11	1.265127
C9	C12	1.514998
C9	C10	1.541146
C9	C13	1.513357
C10	H24	1.091129
C10	H23	1.092459
C10	C11	1.485514
C12	H25	1.091333
C12	H26	1.090615
C12	H27	1.090942
C13	H29	1.090938
C13	H30	1.090935
C13	H28	1.090463
C14	H32	1.090866
C14	C15	1.489359
C14	H31	1.092175
C15	C16	1.390322
C15	C17	1.393969
C16	C19	1.385875
C17	C18	1.376848
C17	H33	1.081759
C18	C20	1.399724
C19	C20	1.391189
C19	H34	1.080867
C21	H35	1.094405
C21	C22	1.506797
C21	H36	1.094405
C22	H39	1.089975
C22	H37	1.090340
C22	H38	1.090275

Solvation input


CPCM Dielectric	-0.03274681Eh
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	-2218.04266592	Eh
Nuclear Repulsion	2407.24411961	Eh
Electronic Energy	-4625.28678553	Eh
One Electron Energy	-7836.07153068	Eh
Two Electron Energy	3210.78474516	Eh
Potential Energy	-4430.09554881	Eh
Kinetic Energy	2212.05288289	Eh
Virial Ratio	2.00270779
Dispersion correction	-0.022128435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59958	7.37772	-2.22187
y	20.60657	-19.81330	0.79327
z	5.45497	-4.85433	0.60063
μ [Debye]			6.18798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04266592	Eh
Final Single Point Energy	-2218.06479436
CPCM Dielectric	-0.03274681	Eh
Nuclear Repulsion	2407.24411961	Eh
Dispersion correction	-0.022128435	Eh

Report data

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