Fenoxycarb_CONF7_octanol

Title:	Fenoxycarb_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351303
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF7_octanol
O	-3.253388	-1.890475	0.245183
O	2.249569	-1.938130	0.466353
O	-0.924211	2.015839	-0.805696
O	-2.822159	2.408599	0.349065
N	-2.684486	0.726158	-1.164708
C	-4.022638	-0.703952	0.380612
C	-3.978950	0.157357	-0.869942
C	-1.900706	-1.827231	0.326772
C	0.878767	-1.875064	0.414942
C	-1.213992	-1.023832	1.235349
C	-1.181887	-2.662247	-0.521818
C	0.170359	-1.050196	1.277006
C	0.204066	-2.685478	-0.481146
C	2.977835	-0.826651	0.161731
C	-2.191935	1.766471	-0.469524
C	4.282488	-0.792061	0.642040
C	2.486182	0.219785	-0.610844
C	-0.268270	3.127485	-0.182169
C	5.092532	0.293496	0.350537
C	3.310103	1.302600	-0.889713
C	4.611192	1.350356	-0.411842
C	0.241791	2.811952	1.204971
H	-5.049026	-1.037205	0.538836
H	-3.735001	-0.128993	1.263857
H	-4.281512	-0.435055	-1.733443
H	-4.718287	0.953017	-0.762056
H	-1.740437	-0.376077	1.924066
H	-1.709895	-3.293104	-1.226242
H	0.692884	-0.426820	1.992208
H	0.754800	-3.332484	-1.152572
H	-2.063082	0.213299	-1.770169
H	4.657247	-1.613004	1.240844
H	1.475047	0.206790	-0.996974
H	-0.927029	3.997566	-0.171265
H	0.564326	3.356896	-0.846327
H	6.105444	0.314318	0.731679
H	2.923154	2.114092	-1.492946
H	5.244443	2.199196	-0.631877
H	0.927092	1.964052	1.197921
H	0.793857	3.674999	1.580610
H	-0.564028	2.605213	1.908243

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.420536
O1	C8	1.356615
O2	C9	1.373215
O2	C14	1.363287
O3	C15	1.335036
O3	C18	1.433458
O4	C15	1.216388
N5	C7	1.444319
N5	C15	1.344670
N5	H31	1.007844
C6	C7	1.519094
C6	H24	1.092444
C6	H23	1.090672
C7	H26	1.091482
C7	H25	1.090014
C8	C11	1.390704
C8	C10	1.393750
C9	C12	1.387589
C9	C13	1.383823
C10	C12	1.385229
C10	H27	1.082156
C11	H28	1.083045
C11	C13	1.386744
C12	H29	1.083118
C13	H30	1.082930
C14	C17	1.390548
C14	C16	1.390688
C16	C19	1.385489
C16	H32	1.083032
C17	H33	1.082432
C17	C20	1.388921
C18	H34	1.091386
C18	C22	1.511251
C18	H35	1.089473
C19	C21	1.389195
C19	H36	1.082448
C20	C21	1.386894
C20	H37	1.082654
C21	H38	1.081643
C22	H39	1.090239
C22	H40	1.091207
C22	H41	1.089347

Solvation input


CPCM Dielectric	-0.02918465Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02381397	Eh
Nuclear Repulsion	1835.23513437	Eh
Electronic Energy	-2850.25894833	Eh
One Electron Energy	-5028.30232456	Eh
Two Electron Energy	2178.04337623	Eh
Potential Energy	-2025.67886434	Eh
Kinetic Energy	1010.65505038	Eh
Virial Ratio	2.00432270
Dispersion correction	-0.022862518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68373	0.73940	0.05567
y	10.19029	-9.88684	0.30345
z	1.01396	-1.82060	-0.80664
μ [Debye]			2.19516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02381397	Eh
Final Single Point Energy	-1015.04667648
CPCM Dielectric	-0.02918465	Eh
Nuclear Repulsion	1835.23513437	Eh
Dispersion correction	-0.022862518	Eh

Report data

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