fenoxasulfone_CONF7_octanol

Title:	fenoxasulfone_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367785
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_CONF7_octanol
Cl	0.440096	-3.289849	1.349123
Cl	-2.823700	1.045314	-1.647105
S	2.689556	-0.391087	0.228187
O	1.802336	2.858851	-1.577229
O	4.076423	-0.602592	-0.165449
O	2.301300	-0.543298	1.624468
O	-3.795512	-0.622758	0.454393
N	2.177775	1.580119	-1.439677
C	1.504981	3.460447	-0.263631
C	1.871442	2.348369	0.737485
C	2.215067	1.261592	-0.215468
C	0.025501	3.785814	-0.244059
C	2.372774	4.693529	-0.130776
C	1.644133	-1.434347	-0.815722
C	0.201379	-1.291538	-0.469360
C	-0.426932	-2.049811	0.512805
C	-0.576741	-0.342183	-1.129756
C	-1.902230	-0.148925	-0.809592
C	-1.762348	-1.874960	0.841147
C	-2.520961	-0.904339	0.193883
C	-4.523666	-1.361775	1.435653
C	-5.030112	-2.684670	0.907148
H	2.722232	2.608356	1.371526
H	1.041174	2.076595	1.391200
H	-0.583204	2.890450	-0.380687
H	-0.243323	4.226975	0.716593
H	-0.234409	4.501892	-1.024902
H	2.199331	5.168464	0.835505
H	3.432427	4.442761	-0.195860
H	2.141137	5.424842	-0.906483
H	2.029513	-2.446159	-0.670822
H	1.853169	-1.146307	-1.846946
H	-0.133337	0.249931	-1.919177
H	-2.196400	-2.501858	1.607275
H	-5.362020	-0.716274	1.695129
H	-3.926995	-1.488370	2.343041
H	-5.638033	-3.164135	1.675626
H	-4.227130	-3.374227	0.645534
H	-5.658921	-2.539918	0.028231

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	1.728832
Cl2	C18	1.725324
S3	C11	1.775758
S3	O5	1.457081
S3	O6	1.457227
S3	C14	1.808604
O4	N8	1.339787
O4	C9	1.475086
O7	C20	1.331027
O7	C21	1.428015
N8	C11	1.265519
C9	C12	1.514961
C9	C13	1.513673
C9	C10	1.540534
C10	H24	1.091123
C10	H23	1.092449
C10	C11	1.485692
C12	H25	1.091268
C12	H26	1.090753
C12	H27	1.090888
C13	H28	1.090571
C13	H30	1.090961
C13	H29	1.090864
C14	H32	1.090911
C14	C15	1.490604
C14	H31	1.092372
C15	C16	1.390827
C15	C17	1.393868
C16	C19	1.386260
C17	C18	1.377234
C17	H33	1.081846
C18	C20	1.400157
C19	C20	1.391600
C19	H34	1.080904
C21	C22	1.511905
C21	H36	1.093341
C21	H35	1.089420
C22	H37	1.090877
C22	H39	1.090344
C22	H38	1.090280

Solvation input


CPCM Dielectric	-0.03342463Eh
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	-2218.04021182	Eh
Nuclear Repulsion	2427.69382363	Eh
Electronic Energy	-4645.73403545	Eh
One Electron Energy	-7876.77636919	Eh
Two Electron Energy	3231.04233374	Eh
Potential Energy	-4430.07080471	Eh
Kinetic Energy	2212.03059289	Eh
Virial Ratio	2.00271679
Dispersion correction	-0.023246454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03282	6.44806	-2.58476
y	16.26281	-15.61579	0.64702
z	5.64229	-4.82890	0.81339
μ [Debye]			7.08119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04021182	Eh
Final Single Point Energy	-2218.06345828
CPCM Dielectric	-0.03342463	Eh
Nuclear Repulsion	2427.69382363	Eh
Dispersion correction	-0.023246454	Eh

Report data

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