fenoxasulfone_CONF88_octanol

Title:	fenoxasulfone_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367776
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_CONF88_octanol
Cl	-0.441472	1.445422	1.993029
Cl	-1.893447	-3.988720	-0.611684
S	2.604851	-0.350256	0.029648
O	0.426439	2.254044	-1.692823
O	2.443032	-1.382910	-0.985028
O	3.937131	0.014761	0.497232
O	-3.687298	-1.810266	-0.168528
N	0.859599	1.036966	-1.344204
C	1.357619	3.292129	-1.214639
C	2.276109	2.526147	-0.244938
C	1.859306	1.136928	-0.570253
C	0.535103	4.375995	-0.553853
C	2.115547	3.798096	-2.426149
C	1.616242	-0.810753	1.471287
C	0.191065	-1.041647	1.107993
C	-0.803159	-0.082791	1.261385
C	-0.182007	-2.253306	0.528647
C	-1.474679	-2.480727	0.112610
C	-2.108921	-0.294999	0.852497
C	-2.464447	-1.500497	0.256960
C	-4.700983	-0.805786	-0.239951
C	-4.485127	0.156589	-1.386528
H	3.332836	2.703226	-0.447725
H	2.095524	2.767779	0.805691
H	-0.042707	3.985759	0.284111
H	1.193229	5.157333	-0.172839
H	-0.153097	4.838618	-1.262838
H	2.825181	4.568991	-2.123679
H	2.678717	2.997194	-2.908775
H	1.438923	4.235631	-3.161539
H	1.765463	-0.036158	2.223555
H	2.095287	-1.723099	1.838271
H	0.559172	-3.031723	0.404569
H	-2.839265	0.487269	1.002979
H	-4.793551	-0.282804	0.716006
H	-5.624171	-1.364784	-0.386140
H	-5.331952	0.842156	-1.438333
H	-4.425736	-0.372928	-2.337857
H	-3.583344	0.758671	-1.272955

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	1.732500
Cl2	C18	1.724532
S3	O5	1.456752
S3	C11	1.768455
S3	O6	1.458370
S3	C14	1.807686
O4	N8	1.338074
O4	C9	1.474238
O7	C20	1.331301
O7	C21	1.428859
N8	C11	1.268230
C9	C10	1.539699
C9	C12	1.512593
C9	C13	1.515986
C10	H24	1.093077
C10	H23	1.090482
C10	C11	1.486433
C12	H26	1.090317
C12	H25	1.090107
C12	H27	1.091008
C13	H29	1.091573
C13	H30	1.090897
C13	H28	1.090572
C14	H32	1.093863
C14	H31	1.090033
C14	C15	1.488766
C15	C17	1.393895
C15	C16	1.389754
C16	C19	1.384643
C17	C18	1.376883
C17	H33	1.081977
C18	C20	1.400474
C19	H34	1.080736
C19	C20	1.390787
C21	H36	1.089094
C21	C22	1.512415
C21	H35	1.093587
C22	H39	1.090236
C22	H37	1.090779
C22	H38	1.090386

Solvation input


CPCM Dielectric	-0.03631327Eh
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	-2218.04050371	Eh
Nuclear Repulsion	2454.75950895	Eh
Electronic Energy	-4672.80001267	Eh
One Electron Energy	-7931.53608036	Eh
Two Electron Energy	3258.73606769	Eh
Potential Energy	-4430.08574224	Eh
Kinetic Energy	2212.04523853	Eh
Virial Ratio	2.00271028
Dispersion correction	-0.023773828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.37503	2.83637	-1.53866
y	28.40354	-25.53764	2.86590
z	-8.63235	10.08458	1.45223
μ [Debye]			9.05459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04050371	Eh
Final Single Point Energy	-2218.06427754
CPCM Dielectric	-0.03631327	Eh
Nuclear Repulsion	2454.75950895	Eh
Dispersion correction	-0.023773828	Eh

Report data

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