Fenoxycarb_CONF79_octanol

Title:	Fenoxycarb_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351298
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_CONF79_octanol
O	-2.750950	-1.990423	-0.828395
O	2.157035	-0.004920	0.691483
O	-1.959678	2.379317	0.034051
O	-3.686666	1.524858	1.211990
N	-3.293497	0.912544	-0.936852
C	-3.924412	-1.403055	-0.281653
C	-4.300630	-0.120033	-1.001970
C	-1.543997	-1.508804	-0.422980
C	0.977080	-0.566914	0.282215
C	-0.601933	-1.212398	-1.402704
C	-1.205463	-1.351097	0.916888
C	0.654281	-0.740179	-1.057265
C	0.053626	-0.886415	1.264881
C	3.346102	-0.361971	0.125890
C	-3.028914	1.594745	0.191185
C	4.324258	0.623380	0.069582
C	3.616531	-1.649969	-0.321448
C	-1.601915	3.263139	1.102738
C	5.579779	0.316008	-0.431751
C	4.875577	-1.939469	-0.829798
C	5.861643	-0.964388	-0.888317
C	-0.762166	2.591160	2.163706
H	-4.724877	-2.131815	-0.417995
H	-3.826460	-1.230952	0.792557
H	-4.478052	-0.329505	-2.056798
H	-5.244854	0.243067	-0.590318
H	-0.859965	-1.336393	-2.447219
H	-1.906565	-1.598354	1.703474
H	1.362253	-0.492068	-1.838052
H	0.312699	-0.761551	2.308786
H	-2.648120	0.994931	-1.706635
H	4.101210	1.622405	0.423042
H	2.864958	-2.427665	-0.269021
H	-2.495416	3.716475	1.535517
H	-1.032877	4.057108	0.619799
H	6.338513	1.087166	-0.470953
H	5.085643	-2.943919	-1.174324
H	6.840867	-1.200442	-1.283374
H	-0.463090	3.338329	2.900508
H	-1.307549	1.808604	2.689878
H	0.147418	2.162402	1.742084

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	1.361269
O1	C6	1.421598
O2	C9	1.369537
O2	C14	1.364280
O3	C15	1.335481
O3	C18	1.432211
O4	C15	1.216374
N5	H31	1.007901
N5	C15	1.344571
N5	C7	1.443874
C6	H23	1.091066
C6	H24	1.092310
C6	C7	1.518730
C7	H26	1.092180
C7	H25	1.089963
C8	C11	1.390943
C8	C10	1.391115
C9	C13	1.385814
C9	C12	1.388678
C10	C12	1.385782
C10	H27	1.083036
C11	H28	1.082311
C11	C13	1.386482
C12	H29	1.082780
C13	H30	1.082796
C14	C16	1.389560
C14	C17	1.390029
C16	C19	1.386415
C16	H32	1.082929
C17	C20	1.388318
C17	H33	1.082784
C18	C22	1.510757
C18	H35	1.089689
C18	H34	1.091401
C19	H36	1.082543
C19	C21	1.388277
C20	H37	1.082472
C20	C21	1.387996
C21	H38	1.081976
C22	H39	1.091139
C22	H41	1.090386
C22	H40	1.089355

Solvation input


CPCM Dielectric	-0.02972860Eh
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	-1015.02355590	Eh
Nuclear Repulsion	1791.92847076	Eh
Electronic Energy	-2806.95202666	Eh
One Electron Energy	-4942.37110420	Eh
Two Electron Energy	2135.41907754	Eh
Potential Energy	-2025.66885508	Eh
Kinetic Energy	1010.64529918	Eh
Virial Ratio	2.00433214
Dispersion correction	-0.020864219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92803	2.21623	0.28820
y	4.56000	-4.47858	0.08141
z	2.26972	-3.34236	-1.07264
μ [Debye]			2.83070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0235559	Eh
Final Single Point Energy	-1015.04442012
CPCM Dielectric	-0.0297286	Eh
Nuclear Repulsion	1791.92847076	Eh
Dispersion correction	-0.020864219	Eh

Report data

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