Fenoxycarb_CONF110_octanol

Title:	Fenoxycarb_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351411
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_CONF110_octanol
O	-2.463194	-2.094766	-0.573150
O	2.458153	0.255833	0.212104
O	-2.317901	2.389650	0.105384
O	-3.902220	1.403618	1.376655
N	-3.462055	0.696896	-0.733958
C	-3.656190	-1.658045	0.058223
C	-4.286749	-0.486396	-0.676341
C	-1.277864	-1.490102	-0.316958
C	1.256508	-0.378024	0.026086
C	-0.300659	-1.626267	-1.302379
C	-0.967934	-0.795866	0.848259
C	0.956644	-1.072497	-1.138894
C	0.296452	-0.246344	1.014219
C	3.630423	-0.390953	-0.051231
C	-3.276979	1.489959	0.337029
C	3.795163	-1.761963	0.111659
C	4.698781	0.403550	-0.450573
C	-2.037458	3.356013	1.124067
C	5.036977	-2.330110	-0.138751
C	5.935264	-0.177546	-0.686906
C	6.110734	-1.546924	-0.538971
C	-2.972727	4.540594	1.059497
H	-4.343735	-2.504123	0.015422
H	-3.504789	-1.430504	1.115245
H	-4.508825	-0.777682	-1.702797
H	-5.242685	-0.256864	-0.202303
H	-0.535415	-2.163077	-2.213301
H	-1.686662	-0.667790	1.646032
H	1.691247	-1.178399	-1.927680
H	0.527322	0.295577	1.922942
H	-2.832320	0.797933	-1.514722
H	2.972912	-2.387931	0.434418
H	4.558391	1.470662	-0.571105
H	-1.011921	3.669171	0.930586
H	-2.057739	2.889140	2.110069
H	5.162380	-3.397974	-0.012749
H	6.763672	0.446482	-0.997045
H	7.074994	-1.998515	-0.731644
H	-2.661685	5.283342	1.795515
H	-2.945306	5.015875	0.078202
H	-4.003201	4.264340	1.283183

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	1.355087
O1	C6	1.418660
O2	C14	1.364513
O2	C9	1.371251
O3	C18	1.431859
O3	C15	1.335265
O4	C15	1.216225
N5	H31	1.008150
N5	C7	1.443475
N5	C15	1.345442
C6	H24	1.091784
C6	H23	1.091054
C6	C7	1.519852
C7	H26	1.091426
C7	H25	1.089852
C8	C11	1.391313
C8	C10	1.394462
C9	C13	1.383999
C9	C12	1.389025
C10	C12	1.383546
C10	H27	1.083076
C11	C13	1.388592
C11	H28	1.081395
C12	H29	1.083070
C13	H30	1.082939
C14	C17	1.389999
C14	C16	1.390446
C16	C19	1.388380
C16	H32	1.082638
C17	C20	1.386512
C17	H33	1.083035
C18	H34	1.089600
C18	H35	1.091138
C18	C22	1.510672
C19	C21	1.387988
C19	H36	1.082560
C20	H37	1.082523
C20	C21	1.388478
C21	H38	1.082060
C22	H40	1.090680
C22	H39	1.090937
C22	H41	1.090059

Solvation input


CPCM Dielectric	-0.02899499Eh
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	-1015.02464360	Eh
Nuclear Repulsion	1748.68681613	Eh
Electronic Energy	-2763.71145973	Eh
One Electron Energy	-4855.69255533	Eh
Two Electron Energy	2091.98109560	Eh
Potential Energy	-2025.66454395	Eh
Kinetic Energy	1010.63990035	Eh
Virial Ratio	2.00433858
Dispersion correction	-0.019118391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.32914	6.39097	0.06183
y	7.04412	-7.14786	-0.10374
z	1.35378	-2.24938	-0.89560
μ [Debye]			2.29705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0246436	Eh
Final Single Point Energy	-1015.04376199
CPCM Dielectric	-0.02899499	Eh
Nuclear Repulsion	1748.68681613	Eh
Dispersion correction	-0.019118391	Eh

Report data

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