Fenoxycarb_CONF92_octanol

Title:	Fenoxycarb_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351290
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_CONF92_octanol
O	-2.796011	-2.108019	-0.032405
O	2.300581	-0.743889	-1.615973
O	-1.708964	2.238708	1.224795
O	-3.662275	2.105049	0.099157
N	-2.972140	0.445356	1.480644
C	-3.926224	-1.252351	-0.075512
C	-4.070034	-0.449145	1.204859
C	-1.574043	-1.686466	-0.430480
C	1.034280	-1.056682	-1.186118
C	-1.318511	-0.551081	-1.193383
C	-0.506710	-2.506429	-0.059251
C	-0.015150	-0.237917	-1.559703
C	0.786902	-2.200644	-0.438083
C	3.298604	-0.582622	-0.699872
C	-2.844460	1.634228	0.867175
C	3.068814	-0.196931	0.616392
C	4.596301	-0.788825	-1.154730
C	-1.432541	3.532943	0.676670
C	4.148682	-0.033320	1.473928
C	5.663789	-0.612124	-0.288302
C	5.447666	-0.240799	1.032569
C	-0.803632	3.457862	-0.695201
H	-3.923221	-0.606986	-0.955892
H	-4.793276	-1.908139	-0.169489
H	-5.006637	0.108838	1.156891
H	-4.155285	-1.130082	2.051691
H	-2.109306	0.112011	-1.515551
H	-0.698366	-3.396501	0.527343
H	0.174142	0.649439	-2.150710
H	1.598718	-2.855604	-0.145820
H	-2.210667	0.110370	2.049287
H	2.064497	-0.019718	0.979630
H	4.764649	-1.084353	-2.183077
H	-0.740368	3.987318	1.384840
H	-2.336903	4.143415	0.664672
H	3.965077	0.263259	2.498828
H	6.671196	-0.775845	-0.649156
H	6.282230	-0.113164	1.709307
H	-1.480149	3.036693	-1.438445
H	-0.542956	4.465752	-1.021840
H	0.113651	2.868346	-0.680261

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	1.352544
O1	C6	1.418241
O2	C14	1.364294
O2	C9	1.373366
O3	C18	1.432444
O3	C15	1.335155
O4	C15	1.216694
N5	C15	1.343898
N5	C7	1.442761
N5	H31	1.007676
C6	H23	1.091592
C6	H24	1.091178
C6	C7	1.518279
C7	H25	1.091270
C7	H26	1.089985
C8	C10	1.391552
C8	C11	1.396191
C9	C13	1.389029
C9	C12	1.382478
C10	H27	1.081129
C10	C12	1.389609
C11	H28	1.083076
C11	C13	1.382190
C12	H29	1.082830
C13	H30	1.083252
C14	C17	1.390479
C14	C16	1.390724
C16	C19	1.388615
C16	H32	1.082589
C17	H33	1.083132
C17	C20	1.386164
C18	H34	1.089525
C18	C22	1.511024
C18	H35	1.091188
C19	C21	1.387517
C19	H36	1.082631
C20	C21	1.388989
C20	H37	1.082538
C21	H38	1.082018
C22	H39	1.089711
C22	H41	1.090486
C22	H40	1.091095

Solvation input


CPCM Dielectric	-0.02925255Eh
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	-1015.02505352	Eh
Nuclear Repulsion	1778.56582034	Eh
Electronic Energy	-2793.59087386	Eh
One Electron Energy	-4915.19301482	Eh
Two Electron Energy	2121.60214095	Eh
Potential Energy	-2025.66666717	Eh
Kinetic Energy	1010.64161365	Eh
Virial Ratio	2.00433728
Dispersion correction	-0.020007981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37335	2.50162	0.12827
y	7.82501	-7.95030	-0.12529
z	2.29679	-1.10071	1.19607
μ [Debye]			3.07415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02505352	Eh
Final Single Point Energy	-1015.0450615
CPCM Dielectric	-0.02925255	Eh
Nuclear Repulsion	1778.56582034	Eh
Dispersion correction	-0.020007981	Eh

Report data

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