Fenoxycarb_CONF94_octanol

Title:	Fenoxycarb_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351288
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_CONF94_octanol
O	-2.731008	-2.003271	-0.548497
O	2.389592	-0.932937	1.176768
O	-1.993507	2.598854	-0.335404
O	-3.858181	1.943317	0.754628
N	-3.162817	0.906080	-1.138134
C	-3.892622	-1.279170	-0.177482
C	-4.170698	-0.126386	-1.125974
C	-1.503115	-1.658934	-0.098184
C	1.126338	-1.161300	0.695512
C	-0.433403	-2.298154	-0.726629
C	-1.238512	-0.772055	0.940727
C	0.870480	-2.062026	-0.331154
C	0.073014	-0.520928	1.323522
C	3.435607	-0.723070	0.327290
C	-3.066182	1.824289	-0.161096
C	4.689327	-1.110235	0.785776
C	3.299169	-0.109053	-0.912886
C	-1.764425	3.657379	0.602841
C	5.808911	-0.880327	0.001184
C	4.428769	0.104369	-1.691492
C	5.685563	-0.278318	-1.244119
C	-1.096293	3.179143	1.870914
H	-4.718978	-1.988122	-0.250804
H	-3.857382	-0.945200	0.861443
H	-4.257080	-0.508393	-2.143050
H	-5.142283	0.300006	-0.870051
H	-0.629773	-2.999457	-1.528293
H	-2.027820	-0.262217	1.475173
H	1.678048	-2.585997	-0.827286
H	0.267795	0.172814	2.131902
H	-2.421602	0.843290	-1.817927
H	4.783944	-1.583498	1.755434
H	2.329355	0.206779	-1.276050
H	-2.696303	4.182233	0.819943
H	-1.112711	4.351467	0.073225
H	6.782516	-1.181497	0.366249
H	4.318966	0.579674	-2.657975
H	6.560010	-0.106193	-1.857740
H	-0.160145	2.662145	1.657132
H	-0.859555	4.043454	2.493333
H	-1.736760	2.519092	2.454778

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	1.418211
O1	C8	1.352432
O2	C14	1.363746
O2	C9	1.370973
O3	C18	1.432919
O3	C15	1.334528
O4	C15	1.216545
N5	H31	1.007701
N5	C15	1.344265
N5	C7	1.442899
C6	H24	1.091853
C6	C7	1.518511
C6	H23	1.091262
C7	H25	1.089878
C7	H26	1.091460
C8	C11	1.391368
C8	C10	1.395646
C9	C12	1.389537
C9	C13	1.383461
C10	C12	1.382848
C10	H27	1.083075
C11	H28	1.081006
C11	C13	1.389135
C12	H29	1.082986
C13	H30	1.082911
C14	C17	1.390564
C14	C16	1.389935
C16	H32	1.083128
C16	C19	1.386330
C17	C20	1.388442
C17	H33	1.082671
C18	H34	1.091330
C18	C22	1.510999
C18	H35	1.089487
C19	H36	1.082535
C19	C21	1.388672
C20	C21	1.387848
C20	H37	1.082618
C21	H38	1.082042
C22	H40	1.091093
C22	H41	1.089386
C22	H39	1.090579

Solvation input


CPCM Dielectric	-0.02911431Eh
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	-1015.02464139	Eh
Nuclear Repulsion	1764.07466928	Eh
Electronic Energy	-2779.09931067	Eh
One Electron Energy	-4886.25428123	Eh
Two Electron Energy	2107.15497055	Eh
Potential Energy	-2025.66480963	Eh
Kinetic Energy	1010.64016824	Eh
Virial Ratio	2.00433831
Dispersion correction	-0.019634941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.87995	3.06558	0.18563
y	7.51881	-7.30402	0.21479
z	0.65944	-1.84063	-1.18119
μ [Debye]			3.08785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02464139	Eh
Final Single Point Energy	-1015.04427634
CPCM Dielectric	-0.02911431	Eh
Nuclear Repulsion	1764.07466928	Eh
Dispersion correction	-0.019634941	Eh

Report data

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