fenoxasulfone_CONF10_octanol

Title:	fenoxasulfone_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367813
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_CONF10_octanol
Cl	0.506429	-3.269792	1.501435
Cl	-2.814689	0.747230	-1.855593
S	2.640651	-0.310818	0.335913
O	1.818618	2.742012	-1.810577
O	4.061490	-0.516484	0.092933
O	2.132125	-0.355443	1.699691
O	-3.825377	-0.938515	0.217400
N	2.201575	1.488253	-1.535128
C	1.436205	3.454467	-0.576989
C	1.760285	2.446525	0.541671
C	2.173752	1.284309	-0.286470
C	-0.047155	3.748309	-0.671176
C	2.275867	4.712177	-0.507453
C	1.717912	-1.466826	-0.699717
C	0.254395	-1.384316	-0.432791
C	-0.382194	-2.126764	0.556010
C	-0.533787	-0.503668	-1.170901
C	-1.881497	-0.365296	-0.924186
C	-1.739682	-2.009566	0.808054
C	-2.514501	-1.118526	0.071567
C	-4.540550	-1.599839	1.262185
C	-4.343986	-0.939515	2.607954
H	2.567800	2.780191	1.197576
H	0.896797	2.218513	1.168458
H	-0.272999	4.380142	-1.531318
H	-0.633082	2.831191	-0.753370
H	-0.377495	4.274249	0.225492
H	2.035058	5.269780	0.398309
H	3.341139	4.478496	-0.483608
H	2.082709	5.364299	-1.360386
H	2.148148	-2.445560	-0.476977
H	1.967213	-1.225487	-1.733730
H	-0.080181	0.078416	-1.961899
H	-2.181513	-2.621336	1.581800
H	-4.286012	-2.662581	1.290746
H	-5.584489	-1.531617	0.959562
H	-4.981009	-1.433180	3.342597
H	-4.629616	0.112114	2.572725
H	-3.316699	-1.005164	2.966878

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	1.729159
Cl2	C18	1.725132
S3	C11	1.774763
S3	O5	1.456064
S3	O6	1.456187
S3	C14	1.805639
O4	N8	1.339567
O4	C9	1.474982
O7	C21	1.428425
O7	C20	1.331190
N8	C11	1.265509
C9	C12	1.515114
C9	C13	1.513837
C9	C10	1.540252
C10	H24	1.091083
C10	H23	1.092531
C10	C11	1.485772
C12	H26	1.091408
C12	H27	1.090757
C12	H25	1.090900
C13	H29	1.090862
C13	H30	1.090902
C13	H28	1.090557
C14	H32	1.090678
C14	C15	1.489946
C14	H31	1.092079
C15	C16	1.390756
C15	C17	1.393405
C16	C19	1.385653
C17	C18	1.377076
C17	H33	1.081785
C18	C20	1.399848
C19	C20	1.391657
C19	H34	1.080815
C21	C22	1.511873
C21	H35	1.093172
C21	H36	1.089056
C22	H38	1.090298
C22	H39	1.090163
C22	H37	1.090506

Solvation input


CPCM Dielectric	-0.03329317Eh
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	-2218.04024035	Eh
Nuclear Repulsion	2430.36394541	Eh
Electronic Energy	-4648.40418577	Eh
One Electron Energy	-7882.12589473	Eh
Two Electron Energy	3233.72170897	Eh
Potential Energy	-4430.09237666	Eh
Kinetic Energy	2212.05213630	Eh
Virial Ratio	2.00270704
Dispersion correction	-0.023169031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.97455	5.45652	-2.51803
y	20.93191	-20.18998	0.74194
z	7.61218	-6.95435	0.65783
μ [Debye]			6.87869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04024035	Eh
Final Single Point Energy	-2218.06340938
CPCM Dielectric	-0.03329317	Eh
Nuclear Repulsion	2430.36394541	Eh
Dispersion correction	-0.023169031	Eh

Report data

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