Fenoxycarb_CONF342_octanol

Title:	Fenoxycarb_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351318
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_CONF342_octanol
O	-1.862540	-0.352486	-0.217950
O	3.597907	0.008164	0.330354
O	-4.739126	2.459436	0.694236
O	-4.577572	0.333644	1.419971
N	-4.394747	0.861939	-0.787312
C	-2.493889	-0.550388	-1.467365
C	-3.989395	-0.438016	-1.259139
C	-0.515914	-0.295868	-0.163561
C	2.246237	-0.141392	0.145873
C	0.042140	-0.043182	1.089187
C	0.323521	-0.472280	-1.259985
C	1.414654	0.024387	1.244645
C	1.700954	-0.385653	-1.103494
C	4.457003	-0.941928	-0.140458
C	-4.559451	1.147736	0.518320
C	4.125171	-2.290102	-0.213928
C	5.723913	-0.508038	-0.511821
C	-5.003864	2.920682	2.023817
C	5.070464	-3.197546	-0.671967
C	6.659904	-1.428142	-0.959350
C	6.337719	-2.775687	-1.049051
C	-5.064337	4.427175	1.981466
H	-2.163049	0.201438	-2.193146
H	-2.257312	-1.539079	-1.876778
H	-4.475978	-0.636320	-2.215217
H	-4.338855	-1.200594	-0.564262
H	-0.607294	0.094360	1.944949
H	-0.069347	-0.672189	-2.247515
H	1.839511	0.217297	2.221855
H	2.339010	-0.510859	-1.969684
H	-4.338220	1.631839	-1.436898
H	3.144942	-2.639434	0.084639
H	5.972045	0.544277	-0.448161
H	-4.215454	2.589160	2.703019
H	-5.950126	2.505898	2.379561
H	4.808974	-4.246533	-0.728021
H	7.644810	-1.084111	-1.248264
H	7.067956	-3.490129	-1.405427
H	-4.114620	4.859910	1.664703
H	-5.848876	4.783933	1.313086
H	-5.283639	4.804559	2.980550

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	1.348913
O1	C6	1.413791
O2	C9	1.372375
O2	C14	1.364692
O3	C15	1.335585
O3	C18	1.431999
O4	C15	1.214927
N5	C15	1.346656
N5	C7	1.441116
N5	H31	1.008912
C6	H23	1.096109
C6	H24	1.095946
C6	C7	1.514108
C7	H25	1.090950
C7	H26	1.089267
C8	C11	1.392091
C8	C10	1.394508
C9	C12	1.387917
C9	C13	1.384888
C10	C12	1.382942
C10	H27	1.083056
C11	C13	1.388998
C11	H28	1.081446
C12	H29	1.082893
C13	H30	1.083087
C14	C16	1.390354
C14	C17	1.389688
C16	H32	1.082601
C16	C19	1.388104
C17	H33	1.083046
C17	C20	1.386706
C18	C22	1.508301
C18	H34	1.092160
C18	H35	1.092708
C19	H36	1.082540
C19	C21	1.387837
C20	H37	1.082529
C20	C21	1.388426
C21	H38	1.081978
C22	H41	1.090266
C22	H40	1.090646
C22	H39	1.090670

Solvation input


CPCM Dielectric	-0.03536510Eh
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	-1015.02848338	Eh
Nuclear Repulsion	1659.92094049	Eh
Electronic Energy	-2674.94942387	Eh
One Electron Energy	-4678.50941434	Eh
Two Electron Energy	2003.55999047	Eh
Potential Energy	-2025.67566487	Eh
Kinetic Energy	1010.64718149	Eh
Virial Ratio	2.00433514
Dispersion correction	-0.015872363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.55450	10.19158	-0.36293
y	5.98420	-5.58314	0.40105
z	-1.06470	-0.91440	-1.97911
μ [Debye]			5.21498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02848338	Eh
Final Single Point Energy	-1015.04435574
CPCM Dielectric	-0.0353651	Eh
Nuclear Repulsion	1659.92094049	Eh
Dispersion correction	-0.015872363	Eh

Report data

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