Fenoxycarb_CONF223_octanol

Title:	Fenoxycarb_CONF223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351375
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_CONF223_octanol
O	-2.192119	-0.931722	-0.092242
O	3.048628	-2.544373	-0.541014
O	-4.294981	3.045804	-0.819523
O	-4.147145	2.659395	1.399866
N	-4.350625	0.961199	-0.094551
C	-2.752960	-0.481140	1.128171
C	-4.195783	-0.109153	0.859659
C	-0.892801	-1.292386	-0.125084
C	1.763856	-2.082933	-0.388977
C	-0.048848	-1.297988	0.982938
C	-0.392529	-1.688320	-1.365279
C	1.274667	-1.697478	0.847864
C	0.929704	-2.072676	-1.498233
C	4.102737	-1.753399	-0.189647
C	-4.245733	2.256229	0.256700
C	5.290244	-2.409478	0.116446
C	4.041402	-0.364488	-0.168961
C	-4.197877	4.461057	-0.623624
C	6.417640	-1.671583	0.441952
C	5.178491	0.359770	0.165628
C	6.368653	-0.283588	0.473554
C	-2.772937	4.922283	-0.418201
H	-2.720207	-1.268476	1.889604
H	-2.201643	0.383873	1.513229
H	-4.740558	-0.976936	0.486518
H	-4.661265	0.167754	1.805287
H	-0.400041	-1.005636	1.963170
H	-1.044718	-1.687461	-2.230199
H	1.916014	-1.708527	1.720877
H	1.310166	-2.374837	-2.466187
H	-4.330066	0.727476	-1.075289
H	5.326406	-3.491960	0.096461
H	3.125739	0.158028	-0.415456
H	-4.840107	4.778089	0.200349
H	-4.605606	4.889262	-1.539088
H	7.338251	-2.189305	0.680106
H	5.127432	1.441190	0.179354
H	7.249024	0.289522	0.733646
H	-2.130536	4.608139	-1.241816
H	-2.752600	6.012447	-0.380507
H	-2.347997	4.551952	0.514254

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	1.348846
O1	C6	1.416677
O2	C9	1.373565
O2	C14	1.363908
O3	C15	1.335706
O3	C18	1.432043
O4	C15	1.216179
N5	C15	1.345913
N5	C7	1.442271
N5	H31	1.008413
C6	C7	1.514005
C6	H23	1.095788
C6	H24	1.095659
C7	H26	1.089754
C7	H25	1.090441
C8	C11	1.394675
C8	C10	1.392839
C9	C13	1.387935
C9	C12	1.384795
C10	H27	1.081509
C10	C12	1.389075
C11	C13	1.383368
C11	H28	1.083253
C12	H29	1.083328
C13	H30	1.083045
C14	C16	1.390793
C14	C17	1.390419
C16	H32	1.083270
C16	C19	1.386169
C17	H33	1.082692
C17	C20	1.389054
C18	C22	1.511748
C18	H35	1.089806
C18	H34	1.091742
C19	C21	1.389219
C19	H36	1.082718
C20	H37	1.082712
C20	C21	1.387521
C21	H38	1.082200
C22	H40	1.091005
C22	H41	1.089583
C22	H39	1.090737

Solvation input


CPCM Dielectric	-0.02935606Eh
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	-1015.02876236	Eh
Nuclear Repulsion	1658.20341228	Eh
Electronic Energy	-2673.23217464	Eh
One Electron Energy	-4674.54364411	Eh
Two Electron Energy	2001.31146948	Eh
Potential Energy	-2025.65391730	Eh
Kinetic Energy	1010.62515494	Eh
Virial Ratio	2.00435731
Dispersion correction	-0.016007968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.35566	4.99821	-0.35745
y	12.51928	-12.36133	0.15794
z	1.91282	-2.27913	-0.36632
μ [Debye]			1.36148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02876236	Eh
Final Single Point Energy	-1015.04477032
CPCM Dielectric	-0.02935606	Eh
Nuclear Repulsion	1658.20341228	Eh
Dispersion correction	-0.016007968	Eh

Report data

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