fenoxasulfone_CONF103_octanol

Title:	fenoxasulfone_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367810
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_CONF103_octanol
Cl	0.817451	-3.334365	1.035290
Cl	-3.424911	0.652694	-1.088877
S	2.478969	-0.130345	0.177449
O	1.674269	3.178147	-1.584651
O	3.880232	-0.463680	-0.054692
O	1.948664	-0.212715	1.532392
O	-3.900673	-1.475455	0.759287
N	1.676338	1.845333	-1.407355
C	2.475866	3.840264	-0.542590
C	2.776755	2.706876	0.455265
C	2.269758	1.551685	-0.330217
C	1.628618	4.947166	0.046660
C	3.734411	4.362057	-1.207560
C	1.454862	-1.099435	-0.962184
C	0.051720	-1.226725	-0.482684
C	-0.339134	-2.203208	0.425829
C	-0.929184	-0.347228	-0.935725
C	-2.234032	-0.449663	-0.505707
C	-1.647639	-2.324327	0.865062
C	-2.619197	-1.442907	0.402758
C	-4.359263	-2.495754	1.645421
C	-5.845615	-2.320661	1.819893
H	3.839674	2.621212	0.686276
H	2.235922	2.806916	1.399163
H	1.355876	5.682598	-0.711466
H	0.714920	4.554224	0.494018
H	2.187352	5.466322	0.825955
H	3.496246	5.079722	-1.993777
H	4.361200	4.867598	-0.472009
H	4.320940	3.552017	-1.644723
H	1.973364	-2.056788	-1.042692
H	1.519212	-0.614310	-1.936777
H	-0.660377	0.427059	-1.642740
H	-1.898003	-3.105081	1.569475
H	-3.844889	-2.413325	2.607943
H	-4.135365	-3.481543	1.225867
H	-6.088177	-1.354552	2.263049
H	-6.221534	-3.097099	2.486019
H	-6.373026	-2.411972	0.870045

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	1.728771
Cl2	C18	1.724376
S3	C11	1.769384
S3	O6	1.457353
S3	O5	1.458952
S3	C14	1.812924
O4	C9	1.472022
O4	N8	1.344556
O7	C20	1.330546
O7	C21	1.427077
N8	C11	1.264359
C9	C10	1.539746
C9	C12	1.513366
C9	C13	1.516044
C10	H24	1.092452
C10	C11	1.486100
C10	H23	1.091101
C12	H25	1.090873
C12	H27	1.090416
C12	H26	1.090585
C13	H30	1.091463
C13	H28	1.090827
C13	H29	1.090629
C14	H32	1.090559
C14	H31	1.091719
C14	C15	1.488264
C15	C16	1.389850
C15	C17	1.393174
C16	C19	1.385562
C17	H33	1.082427
C17	C18	1.377693
C18	C20	1.400069
C19	H34	1.080952
C19	C20	1.390881
C21	H35	1.094451
C21	C22	1.506765
C21	H36	1.094503
C22	H38	1.089906
C22	H39	1.090280
C22	H37	1.090225

Solvation input


CPCM Dielectric	-0.03195307Eh
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	-2218.04259549	Eh
Nuclear Repulsion	2361.61857888	Eh
Electronic Energy	-4579.66117437	Eh
One Electron Energy	-7745.36051560	Eh
Two Electron Energy	3165.69934122	Eh
Potential Energy	-4430.09038876	Eh
Kinetic Energy	2212.04779326	Eh
Virial Ratio	2.00271007
Dispersion correction	-0.020651483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32198	-0.55942	-0.88140
y	19.06872	-18.40145	0.66726
z	4.45824	-4.15457	0.30367
μ [Debye]			2.91400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04259549	Eh
Final Single Point Energy	-2218.06324698
CPCM Dielectric	-0.03195307	Eh
Nuclear Repulsion	2361.61857888	Eh
Dispersion correction	-0.020651483	Eh

Report data

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