Fenoxycarb_CONF293_octanol

Title:	Fenoxycarb_CONF293_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351340
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_CONF293_octanol
O	-2.335211	-0.617219	0.215481
O	2.864481	-2.399044	-0.053948
O	-3.653954	3.137248	-0.366366
O	-4.053858	1.796125	1.402638
N	-4.399283	1.093525	-0.735343
C	-3.338843	-1.128432	-0.638719
C	-4.595343	-0.303743	-0.440905
C	-1.072998	-1.080262	0.091309
C	1.587940	-1.900461	-0.018486
C	-0.103583	-0.452529	0.875030
C	-0.696150	-2.124439	-0.746000
C	1.215518	-0.862868	0.830097
C	0.634467	-2.522329	-0.803656
C	3.941439	-1.563063	-0.108441
C	-4.025343	1.985631	0.203524
C	3.923247	-0.343601	-0.776171
C	5.106550	-2.016611	0.498773
C	-3.205979	4.195043	0.486493
C	5.082037	0.419925	-0.822710
C	6.258058	-1.247200	0.434843
C	6.251574	-0.022865	-0.220370
C	-1.798596	3.978344	0.997888
H	-3.021092	-1.070617	-1.686084
H	-3.554595	-2.178825	-0.411718
H	-5.359948	-0.701783	-1.109009
H	-4.975982	-0.411326	0.573670
H	-0.393906	0.357418	1.532979
H	-1.415509	-2.645257	-1.363189
H	1.946887	-0.371358	1.459864
H	0.921734	-3.334762	-1.459492
H	-4.263627	1.346914	-1.702600
H	3.022834	0.011615	-1.261520
H	5.106615	-2.969895	1.012896
H	-3.907820	4.346100	1.309204
H	-3.244662	5.082945	-0.143915
H	5.067165	1.369268	-1.342778
H	7.162996	-1.606615	0.907986
H	7.150236	0.578253	-0.264113
H	-1.105684	3.777754	0.179597
H	-1.459703	4.882878	1.504619
H	-1.738431	3.158241	1.712119

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	1.350189
O1	C6	1.413603
O2	C9	1.370912
O2	C14	1.364431
O3	C18	1.430727
O3	C15	1.337507
O4	C15	1.214331
N5	H31	1.009056
N5	C7	1.441350
N5	C15	1.348019
C6	H24	1.096086
C6	C7	1.515927
C6	H23	1.096030
C7	H26	1.088955
C7	H25	1.090605
C8	C11	1.390470
C8	C10	1.395719
C9	C12	1.391183
C9	C13	1.382867
C10	C12	1.382181
C10	H27	1.083143
C11	C13	1.390030
C11	H28	1.081504
C12	H29	1.083092
C13	H30	1.082908
C14	C17	1.389927
C14	C16	1.390425
C16	H32	1.082814
C16	C19	1.388500
C17	C20	1.386381
C17	H33	1.083085
C18	H34	1.091903
C18	C22	1.513014
C18	H35	1.089624
C19	H36	1.082564
C19	C21	1.388054
C20	H37	1.082569
C20	C21	1.388648
C21	H38	1.082058
C22	H41	1.089181
C22	H40	1.090783
C22	H39	1.090855

Solvation input


CPCM Dielectric	-0.03452586Eh
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	-1015.02707591	Eh
Nuclear Repulsion	1694.06233079	Eh
Electronic Energy	-2709.08940670	Eh
One Electron Energy	-4746.81066818	Eh
Two Electron Energy	2037.72126148	Eh
Potential Energy	-2025.66417100	Eh
Kinetic Energy	1010.63709509	Eh
Virial Ratio	2.00434378
Dispersion correction	-0.016774503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.03490	3.72605	-0.30885
y	9.31234	-9.09385	0.21849
z	-0.88463	-0.90784	-1.79248
μ [Debye]			4.65649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02707591	Eh
Final Single Point Energy	-1015.04385041
CPCM Dielectric	-0.03452586	Eh
Nuclear Repulsion	1694.06233079	Eh
Dispersion correction	-0.016774503	Eh

Report data

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