Fenoxycarb_CONF232_octanol

Title:	Fenoxycarb_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351367
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_CONF232_octanol
O	-2.617541	-1.850618	0.224145
O	2.828949	-2.587131	0.569822
O	-3.731725	3.665408	-0.010210
O	-1.829109	2.471270	0.138861
N	-3.739960	1.558067	-0.682032
C	-3.250217	-0.596271	0.393224
C	-3.197232	0.238170	-0.885652
C	-1.268226	-1.935888	0.302650
C	1.487395	-2.329202	0.448916
C	-0.719721	-3.197743	0.079656
C	-0.420801	-0.872490	0.600861
C	0.648977	-3.391620	0.143083
C	0.950174	-1.074117	0.682776
C	3.746731	-1.747887	0.007875
C	-3.007008	2.555259	-0.155241
C	4.980514	-1.663476	0.641884
C	3.508547	-1.038834	-1.164229
C	-3.077764	4.803156	0.566473
C	5.977785	-0.866711	0.100137
C	4.512714	-0.235810	-1.687117
C	5.748279	-0.142383	-1.061905
C	-4.087072	5.919926	0.642840
H	-4.288283	-0.821106	0.642100
H	-2.830975	-0.045710	1.240796
H	-2.176320	0.316906	-1.261511
H	-3.782019	-0.250569	-1.664544
H	-1.371518	-4.030980	-0.152090
H	-0.795402	0.127014	0.770585
H	1.064142	-4.375391	-0.036946
H	1.588507	-0.234776	0.928709
H	-4.721918	1.710688	-0.849431
H	5.155621	-2.223550	1.552131
H	2.555449	-1.106599	-1.673089
H	-2.223853	5.096533	-0.047997
H	-2.705383	4.552540	1.562435
H	6.937054	-0.807001	0.598172
H	4.322272	0.318625	-2.597160
H	6.524671	0.486744	-1.476924
H	-3.616252	6.795718	1.089740
H	-4.449541	6.205508	-0.345245
H	-4.942624	5.650001	1.262857

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	1.354284
O1	C6	1.415010
O2	C9	1.371464
O2	C14	1.364712
O3	C18	1.433422
O3	C15	1.333671
O4	C15	1.216962
N5	C7	1.441577
N5	H31	1.007749
N5	C15	1.345035
C6	H24	1.094194
C6	H23	1.090904
C6	C7	1.527947
C7	H25	1.090748
C7	H26	1.089731
C8	C10	1.393866
C8	C11	1.392076
C9	C13	1.385112
C9	C12	1.387520
C10	C12	1.383816
C10	H27	1.082973
C11	H28	1.080805
C11	C13	1.388141
C12	H29	1.082856
C13	H30	1.082795
C14	C17	1.390437
C14	C16	1.389717
C16	H32	1.083003
C16	C19	1.386677
C17	C20	1.388024
C17	H33	1.082555
C18	H35	1.092436
C18	C22	1.507219
C18	H34	1.092157
C19	H36	1.082498
C19	C21	1.388404
C20	C21	1.387890
C20	H37	1.082518
C21	H38	1.082047
C22	H39	1.090139
C22	H41	1.090527
C22	H40	1.090529

Solvation input


CPCM Dielectric	-0.02923614Eh
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	-1015.02619984	Eh
Nuclear Repulsion	1674.57073231	Eh
Electronic Energy	-2689.59693215	Eh
One Electron Energy	-4707.67783348	Eh
Two Electron Energy	2018.08090133	Eh
Potential Energy	-2025.66379240	Eh
Kinetic Energy	1010.63759256	Eh
Virial Ratio	2.00434241
Dispersion correction	-0.016570814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.41494	7.60574	-1.80920
y	16.35230	-15.13975	1.21255
z	-0.45591	0.00353	-0.45238
μ [Debye]			5.65406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02619984	Eh
Final Single Point Energy	-1015.04277065
CPCM Dielectric	-0.02923614	Eh
Nuclear Repulsion	1674.57073231	Eh
Dispersion correction	-0.016570814	Eh

Report data

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