Fenoxycarb_CONF311_octanol

Title:	Fenoxycarb_CONF311_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351336
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_CONF311_octanol
O	-2.113570	-0.466979	-0.158687
O	3.178526	-1.373941	1.038749
O	-4.253048	2.958620	0.215253
O	-4.742629	0.932369	1.074227
N	-4.184642	1.199409	-1.115484
C	-2.662008	-0.714520	-1.438281
C	-4.087200	-0.200279	-1.442842
C	-0.803111	-0.714443	0.049802
C	1.882110	-1.142836	0.657699
C	-0.254448	-0.206594	1.226469
C	0.006536	-1.440345	-0.818410
C	1.079853	-0.412701	1.524789
C	1.342773	-1.660826	-0.508343
C	4.192118	-1.298042	0.127452
C	-4.408613	1.633420	0.139840
C	5.267715	-2.155748	0.319601
C	4.201249	-0.379917	-0.916783
C	-4.474498	3.589802	1.481050
C	6.355379	-2.095312	-0.538679
C	5.291567	-0.339572	-1.774171
C	6.371325	-1.192980	-1.593343
C	-3.292093	3.452777	2.412332
H	-2.072482	-0.208099	-2.211640
H	-2.670351	-1.785085	-1.671288
H	-4.500088	-0.365224	-2.438895
H	-4.701090	-0.773598	-0.749822
H	-0.878384	0.361647	1.905400
H	-0.381888	-1.858680	-1.737151
H	1.498010	-0.007042	2.437605
H	1.950387	-2.242790	-1.190017
H	-3.844471	1.864462	-1.793608
H	5.250954	-2.863311	1.139423
H	3.373275	0.301330	-1.066612
H	-5.388387	3.211493	1.942443
H	-4.641692	4.638150	1.235573
H	7.190905	-2.765634	-0.382861
H	5.294519	0.373188	-2.588944
H	7.217184	-1.153903	-2.266929
H	-3.475897	4.043688	3.310910
H	-3.126428	2.422153	2.724398
H	-2.377328	3.827468	1.951570

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	1.349818
O1	C6	1.414009
O2	C14	1.365134
O2	C9	1.370877
O3	C15	1.336429
O3	C18	1.431668
O4	C15	1.214956
N5	C15	1.346984
N5	C7	1.440758
N5	H31	1.008892
C6	H24	1.095660
C6	H23	1.096397
C6	C7	1.515136
C7	H25	1.090782
C7	H26	1.088959
C8	C10	1.394090
C8	C11	1.391493
C9	C12	1.388725
C9	C13	1.385226
C10	C12	1.382691
C10	H27	1.083116
C11	C13	1.389346
C11	H28	1.081648
C12	H29	1.082889
C13	H30	1.082846
C14	C16	1.389061
C14	C17	1.390490
C16	H32	1.083067
C16	C19	1.386835
C17	H33	1.082630
C17	C20	1.387637
C18	H34	1.091418
C18	H35	1.089608
C18	C22	1.511338
C19	C21	1.388083
C19	H36	1.082458
C20	C21	1.388122
C20	H37	1.082539
C21	H38	1.081999
C22	H40	1.089503
C22	H39	1.091056
C22	H41	1.090637

Solvation input


CPCM Dielectric	-0.03465349Eh
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	-1015.02703126	Eh
Nuclear Repulsion	1682.40707247	Eh
Electronic Energy	-2697.43410374	Eh
One Electron Energy	-4723.47208986	Eh
Two Electron Energy	2026.03798612	Eh
Potential Energy	-2025.67735131	Eh
Kinetic Energy	1010.65032005	Eh
Virial Ratio	2.00433059
Dispersion correction	-0.016618777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06176	6.30554	0.24378
y	7.02207	-6.40423	0.61784
z	-1.60258	-0.56884	-2.17142
μ [Debye]			5.77173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02703126	Eh
Final Single Point Energy	-1015.04365004
CPCM Dielectric	-0.03465349	Eh
Nuclear Repulsion	1682.40707247	Eh
Dispersion correction	-0.016618777	Eh

Report data

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