Fenoxycarb_CONF109_octanol

Title:	Fenoxycarb_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351413
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_CONF109_octanol
O	-2.895898	-1.865808	-1.039550
O	2.103934	-0.891939	1.059448
O	-1.677338	1.757441	1.234045
O	-2.792556	2.199806	-0.676994
N	-3.408921	0.495618	0.684535
C	-3.750006	-0.798505	-1.427021
C	-4.364325	-0.084794	-0.231564
C	-1.648287	-1.579597	-0.581946
C	0.897449	-1.132089	0.455430
C	-0.824232	-0.604127	-1.137561
C	-1.173066	-2.345211	0.477526
C	0.435485	-0.369333	-0.608219
C	0.099458	-2.134065	0.985005
C	3.216350	-0.656333	0.303250
C	-2.634856	1.539333	0.331816
C	4.152214	0.227741	0.825936
C	3.450590	-1.296094	-0.909509
C	-0.757220	2.828348	0.989830
C	5.326833	0.472534	0.129408
C	4.625435	-1.032715	-1.599819
C	5.567498	-0.149624	-1.088867
C	-1.321115	4.179221	1.367627
H	-3.243701	-0.093255	-2.089360
H	-4.553925	-1.254174	-2.006760
H	-5.043122	0.683833	-0.607473
H	-4.971288	-0.784454	0.342541
H	-1.149311	-0.003432	-1.976497
H	-1.803728	-3.112903	0.908830
H	1.048378	0.414327	-1.036075
H	0.459517	-2.734898	1.811009
H	-3.119815	-0.062605	1.472542
H	3.960431	0.717124	1.773641
H	2.731648	-1.995325	-1.318369
H	-0.426133	2.815502	-0.050436
H	0.105759	2.589765	1.610645
H	6.053061	1.161864	0.541665
H	4.803684	-1.530075	-2.545389
H	6.480980	0.049412	-1.633975
H	-0.542796	4.934727	1.249230
H	-2.160712	4.469536	0.736601
H	-1.645733	4.199078	2.409009

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	1.359357
O1	C6	1.420834
O2	C14	1.365582
O2	C9	1.370444
O3	C18	1.432864
O3	C15	1.333578
O4	C15	1.216056
N5	H31	1.008043
N5	C15	1.346450
N5	C7	1.445307
C6	H23	1.091978
C6	H24	1.090879
C6	C7	1.521804
C7	H26	1.089736
C7	H25	1.092181
C8	C11	1.390856
C8	C10	1.392593
C9	C13	1.386072
C9	C12	1.388005
C10	H27	1.081815
C10	C12	1.386441
C11	H28	1.083101
C11	C13	1.386158
C12	H29	1.082969
C13	H30	1.083017
C14	C17	1.391024
C14	C16	1.389471
C16	H32	1.083707
C16	C19	1.387373
C17	C20	1.387861
C17	H33	1.083037
C18	H35	1.089526
C18	H34	1.091759
C18	C22	1.511809
C19	C21	1.388954
C19	H36	1.082838
C20	C21	1.388670
C20	H37	1.083163
C21	H38	1.082223
C22	H41	1.090985
C22	H40	1.089679
C22	H39	1.091141

Solvation input


CPCM Dielectric	-0.02891628Eh
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	-1015.02321901	Eh
Nuclear Repulsion	1798.32700797	Eh
Electronic Energy	-2813.35022697	Eh
One Electron Energy	-4955.07913297	Eh
Two Electron Energy	2141.72890600	Eh
Potential Energy	-2025.65608232	Eh
Kinetic Energy	1010.63286332	Eh
Virial Ratio	2.00434416
Dispersion correction	-0.020676619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97014	2.86532	-0.10482
y	9.75301	-9.87834	-0.12533
z	-0.23830	0.57358	0.33527
μ [Debye]			0.94800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02321901	Eh
Final Single Point Energy	-1015.04389563
CPCM Dielectric	-0.02891628	Eh
Nuclear Repulsion	1798.32700797	Eh
Dispersion correction	-0.020676619	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License