Fenoxycarb_CONF338_octanol

Title:	Fenoxycarb_CONF338_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351322
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_CONF338_octanol
O	-1.824682	-1.002291	-0.040131
O	3.366230	-2.601637	0.828768
O	-4.912445	3.729093	-0.287862
O	-4.444273	2.346878	1.429602
N	-4.181179	1.694210	-0.730598
C	-2.193721	0.352705	-0.213365
C	-3.695199	0.367631	-0.450000
C	-0.526086	-1.310901	0.159534
C	2.099948	-2.144612	0.565903
C	-0.219958	-2.668371	0.247257
C	0.496644	-0.374475	0.280198
C	1.085088	-3.082848	0.440402
C	1.804520	-0.793654	0.491390
C	4.428190	-2.124141	0.117378
C	-4.502239	2.572413	0.236287
C	4.335003	-1.748133	-1.217878
C	5.648606	-2.072888	0.779366
C	-5.358141	4.745493	0.617642
C	5.473674	-1.310359	-1.879758
C	6.778973	-1.641983	0.101469
C	6.697966	-1.252390	-1.228408
C	-5.804185	5.926517	-0.207077
H	-1.944940	0.944429	0.674312
H	-1.673274	0.791629	-1.072256
H	-3.938784	-0.264238	-1.304592
H	-4.217624	-0.044036	0.414431
H	-1.011174	-3.401743	0.154132
H	0.301054	0.687778	0.223772
H	1.313478	-4.139506	0.500869
H	2.584918	-0.050482	0.598607
H	-4.228640	1.993650	-1.691591
H	3.391240	-1.796720	-1.745904
H	5.709664	-2.371682	1.818368
H	-4.546115	5.029280	1.291003
H	-6.183334	4.367954	1.225892
H	5.398150	-1.018601	-2.919399
H	7.726752	-1.603214	0.622799
H	7.580014	-0.908660	-1.752277
H	-6.155085	6.715254	0.459280
H	-4.987912	6.334553	-0.804541
H	-6.626888	5.665893	-0.873542

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	1.349614
O1	C6	1.414996
O2	C9	1.371656
O2	C14	1.364492
O3	C15	1.334507
O3	C18	1.432359
O4	C15	1.215823
N5	H31	1.007683
N5	C7	1.440390
N5	C15	1.345060
C6	H23	1.095445
C6	H24	1.095999
C6	C7	1.520084
C7	H25	1.090376
C7	H26	1.090706
C8	C11	1.391916
C8	C10	1.394322
C9	C12	1.387796
C9	C13	1.384889
C10	C12	1.382838
C10	H27	1.082834
C11	H28	1.081583
C11	C13	1.389551
C12	H29	1.082749
C13	H30	1.082969
C14	C16	1.390315
C14	C17	1.389342
C16	H32	1.082525
C16	C19	1.387913
C17	C20	1.386706
C17	H33	1.082835
C18	H34	1.092399
C18	H35	1.092450
C18	C22	1.507957
C19	C21	1.387987
C19	H36	1.082442
C20	C21	1.388135
C20	H37	1.082392
C21	H38	1.081942
C22	H40	1.090760
C22	H41	1.090386
C22	H39	1.090536

Solvation input


CPCM Dielectric	-0.03138946Eh
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	-1015.02794704	Eh
Nuclear Repulsion	1612.26977786	Eh
Electronic Energy	-2627.29772490	Eh
One Electron Energy	-4582.59013444	Eh
Two Electron Energy	1955.29240954	Eh
Potential Energy	-2025.66716093	Eh
Kinetic Energy	1010.63921388	Eh
Virial Ratio	2.00434253
Dispersion correction	-0.015284086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.14754	10.83149	-0.31605
y	15.83829	-14.55105	1.28724
z	-4.04653	2.23311	-1.81343
μ [Debye]			5.70937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02794704	Eh
Final Single Point Energy	-1015.04323113
CPCM Dielectric	-0.03138946	Eh
Nuclear Repulsion	1612.26977786	Eh
Dispersion correction	-0.015284086	Eh

Report data

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