Fenoxycarb_CONF11_octanol

Title:	Fenoxycarb_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351412
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_CONF11_octanol
O	-3.233256	-1.704783	0.052184
O	2.180189	-1.503293	-0.958955
O	-0.930787	1.813930	0.080365
O	-2.891556	1.615215	-1.013875
N	-2.666357	0.977472	1.159320
C	-3.789890	-1.225441	1.266975
C	-3.927645	0.287881	1.282325
C	-1.887143	-1.658051	-0.127332
C	0.843321	-1.539584	-0.652803
C	-0.965006	-1.971444	0.868840
C	-1.427518	-1.324686	-1.397194
C	0.394092	-1.914771	0.605258
C	-0.067255	-1.257316	-1.657332
C	3.036513	-0.745213	-0.217380
C	-2.219840	1.474948	-0.010918
C	2.631065	0.316208	0.584409
C	4.386145	-1.063126	-0.328737
C	-0.318106	2.441405	-1.052571
C	3.587146	1.046790	1.278153
C	5.327379	-0.320113	0.365423
C	4.935128	0.735787	1.178217
C	-0.624071	3.919147	-1.128127
H	-4.783720	-1.669221	1.341962
H	-3.223927	-1.567635	2.137172
H	-4.588972	0.616242	0.482339
H	-4.404482	0.570689	2.223463
H	-1.285700	-2.268434	1.858566
H	-2.137514	-1.096700	-2.181789
H	1.097466	-2.165966	1.389549
H	0.281059	-0.978935	-2.644113
H	-1.991658	0.844059	1.898297
H	1.586607	0.582346	0.679490
H	4.692567	-1.889554	-0.958066
H	-0.603770	1.929911	-1.973019
H	0.749770	2.281804	-0.907779
H	3.264880	1.870466	1.902379
H	6.375151	-0.576101	0.273729
H	5.671731	1.309687	1.724677
H	-0.328092	4.434745	-0.213869
H	-0.059963	4.357785	-1.952570
H	-1.680351	4.114501	-1.310683

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	C6	1.419622
O1	C8	1.358834
O2	C9	1.371956
O2	C14	1.363052
O3	C15	1.336001
O3	C18	1.432706
O4	C15	1.215237
N5	C15	1.347708
N5	H31	1.009507
N5	C7	1.442745
C6	H24	1.093002
C6	C7	1.519656
C6	H23	1.090991
C7	H26	1.092289
C7	H25	1.088647
C8	C11	1.391020
C8	C10	1.393166
C9	C13	1.384884
C9	C12	1.387548
C10	H27	1.081945
C10	C12	1.385581
C11	H28	1.082433
C11	C13	1.386552
C12	H29	1.083026
C13	H30	1.082846
C14	C17	1.391034
C14	C16	1.390636
C16	H32	1.082018
C16	C19	1.388928
C17	C20	1.385586
C17	H33	1.083020
C18	H35	1.089402
C18	C22	1.510975
C18	H34	1.091080
C19	C21	1.386999
C19	H36	1.082569
C20	C21	1.389036
C20	H37	1.082480
C21	H38	1.081926
C22	H39	1.090556
C22	H41	1.089595
C22	H40	1.091021

Solvation input


CPCM Dielectric	-0.03294964Eh
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	-1015.02329152	Eh
Nuclear Repulsion	1836.02095764	Eh
Electronic Energy	-2851.04424916	Eh
One Electron Energy	-5030.42174037	Eh
Two Electron Energy	2179.37749121	Eh
Potential Energy	-2025.67079761	Eh
Kinetic Energy	1010.64750609	Eh
Virial Ratio	2.00432969
Dispersion correction	-0.022056356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51069	1.78800	0.27732
y	10.37860	-10.10320	0.27540
z	3.46291	-1.32956	2.13335
μ [Debye]			5.51278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02329152	Eh
Final Single Point Energy	-1015.04534788
CPCM Dielectric	-0.03294964	Eh
Nuclear Repulsion	1836.02095764	Eh
Dispersion correction	-0.022056356	Eh

Report data

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