Fenoxycarb_CONF227_octanol

Title:	Fenoxycarb_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351372
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_CONF227_octanol
O	-2.411444	-1.835257	0.516049
O	2.788669	-2.397431	-1.209926
O	-3.994691	3.582489	0.543545
O	-2.074315	2.519550	0.043788
N	-4.070310	1.438138	-0.000764
C	-2.990189	-0.590965	0.864910
C	-3.531066	0.148374	-0.356691
C	-1.127525	-1.882542	0.089626
C	1.512818	-2.195702	-0.748094
C	-0.328375	-0.767785	-0.150190
C	-0.592050	-3.154613	-0.106008
C	0.983527	-0.927400	-0.574582
C	0.721402	-3.310902	-0.514170
C	3.827453	-1.693005	-0.673071
C	-3.282587	2.511145	0.191572
C	3.868644	-1.309815	0.662965
C	4.889972	-1.404661	-1.520635
C	-3.273207	4.798298	0.781923
C	4.977000	-0.622391	1.137455
C	5.995330	-0.726377	-1.028764
C	6.042527	-0.324282	0.299148
C	-4.273939	5.863674	1.149842
H	-3.813797	-0.827269	1.540406
H	-2.284550	0.031720	1.423390
H	-2.761199	0.270098	-1.120052
H	-4.332069	-0.435402	-0.809888
H	-0.700492	0.239766	-0.027207
H	-1.206357	-4.027781	0.076291
H	1.581536	-0.045597	-0.768460
H	1.128735	-4.304586	-0.653570
H	-5.055814	1.513277	0.197365
H	3.051540	-1.540942	1.334404
H	4.848810	-1.712615	-2.558134
H	-2.718236	5.085702	-0.113672
H	-2.554180	4.651431	1.591158
H	5.004072	-0.321751	2.177103
H	6.819734	-0.504135	-1.694170
H	6.901494	0.214020	0.677549
H	-4.990687	6.041244	0.347474
H	-4.822446	5.609529	2.057547
H	-3.744336	6.798836	1.334134

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	C8	1.353706
O1	C6	1.415949
O2	C14	1.365101
O2	C9	1.371780
O3	C15	1.333700
O3	C18	1.433721
O4	C15	1.217305
N5	C15	1.344933
N5	H31	1.008027
N5	C7	1.442553
C6	H23	1.091084
C6	H24	1.094332
C6	C7	1.526918
C7	H25	1.090978
C7	H26	1.089857
C8	C11	1.393977
C8	C10	1.392421
C9	C12	1.385224
C9	C13	1.387347
C10	C12	1.388046
C10	H27	1.081090
C11	C13	1.384261
C11	H28	1.083064
C12	H29	1.082950
C13	H30	1.082941
C14	C17	1.389408
C14	C16	1.390512
C16	H32	1.082547
C16	C19	1.387856
C17	H33	1.083021
C17	C20	1.387019
C18	H35	1.092443
C18	C22	1.507267
C18	H34	1.092101
C19	C21	1.388155
C19	H36	1.082583
C20	H37	1.082496
C20	C21	1.388257
C21	H38	1.082026
C22	H41	1.090399
C22	H40	1.090586
C22	H39	1.090437

Solvation input


CPCM Dielectric	-0.02899572Eh
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	-1015.02617784	Eh
Nuclear Repulsion	1665.84550896	Eh
Electronic Energy	-2680.87168680	Eh
One Electron Energy	-4690.22856113	Eh
Two Electron Energy	2009.35687433	Eh
Potential Energy	-2025.65460181	Eh
Kinetic Energy	1010.62842397	Eh
Virial Ratio	2.00435150
Dispersion correction	-0.016477336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.35921	7.61782	-1.74139
y	15.74879	-14.70839	1.04040
z	4.85497	-4.14773	0.70724
μ [Debye]			5.46048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02617784	Eh
Final Single Point Energy	-1015.04265517
CPCM Dielectric	-0.02899572	Eh
Nuclear Repulsion	1665.84550896	Eh
Dispersion correction	-0.016477336	Eh

Report data

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