Fenoxycarb_CONF312_octanol

Title:	Fenoxycarb_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351335
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_CONF312_octanol
O	-1.710964	-0.771408	0.714264
O	3.212361	-2.736740	-0.754220
O	-4.662456	3.968223	0.131239
O	-4.671438	2.059087	-1.073363
N	-3.915853	2.113063	1.066327
C	-2.068099	0.588151	0.556132
C	-3.474235	0.742628	1.114253
C	-0.482942	-1.176431	0.329160
C	2.011432	-2.189728	-0.376135
C	-0.173208	-2.516163	0.559797
C	0.465214	-0.351059	-0.269535
C	1.069437	-3.017851	0.217232
C	1.706184	-0.862346	-0.626246
C	4.378470	-2.166078	-0.335119
C	-4.434222	2.664676	-0.046479
C	5.494307	-2.375569	-1.137205
C	4.488756	-1.444003	0.848106
C	-5.292827	4.693078	-0.931378
C	6.722057	-1.858645	-0.753552
C	5.723798	-0.926242	1.213915
C	6.844090	-1.126260	0.419959
C	-6.789409	4.484599	-0.966653
H	-1.375500	1.239259	1.101880
H	-2.046110	0.878691	-0.499917
H	-4.172083	0.110331	0.564500
H	-3.496643	0.419385	2.155053
H	-0.909672	-3.163185	1.020120
H	0.260301	0.690833	-0.475102
H	1.304315	-4.057591	0.408103
H	2.430244	-0.210489	-1.099522
H	-3.686899	2.715365	1.841760
H	5.397043	-2.942054	-2.055179
H	3.629516	-1.284327	1.486900
H	-4.834632	4.441588	-1.889486
H	-5.060983	5.736710	-0.721679
H	7.586627	-2.024820	-1.383451
H	5.805436	-0.363692	2.135248
H	7.802142	-0.717777	0.713089
H	-7.221721	5.132622	-1.730542
H	-7.059046	3.458220	-1.213683
H	-7.250003	4.745114	-0.012976

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	1.349217
O1	C6	1.414550
O2	C9	1.372735
O2	C14	1.364225
O3	C15	1.335256
O3	C18	1.432458
O4	C15	1.215525
N5	C15	1.345853
N5	C7	1.440630
N5	H31	1.008208
C6	H24	1.095507
C6	C7	1.520717
C6	H23	1.096119
C7	H26	1.090070
C7	H25	1.090422
C8	C11	1.392363
C8	C10	1.394278
C9	C12	1.387525
C9	C13	1.384801
C10	C12	1.383188
C10	H27	1.083012
C11	C13	1.388763
C11	H28	1.081566
C12	H29	1.082894
C13	H30	1.083130
C14	C17	1.390531
C14	C16	1.390079
C16	C19	1.386279
C16	H32	1.083071
C17	C20	1.388244
C17	H33	1.082519
C18	H35	1.089446
C18	C22	1.511445
C18	H34	1.091403
C19	H36	1.082529
C19	C21	1.388671
C20	C21	1.387598
C20	H37	1.082581
C21	H38	1.081965
C22	H39	1.091033
C22	H40	1.089579
C22	H41	1.090649

Solvation input


CPCM Dielectric	-0.03089195Eh
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	-1015.02727578	Eh
Nuclear Repulsion	1619.66988849	Eh
Electronic Energy	-2634.69716427	Eh
One Electron Energy	-4597.42031450	Eh
Two Electron Energy	1962.72315023	Eh
Potential Energy	-2025.66613980	Eh
Kinetic Energy	1010.63886401	Eh
Virial Ratio	2.00434222
Dispersion correction	-0.015635937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.31376	12.36544	0.05168
y	13.77740	-12.01349	1.76391
z	0.47159	0.85654	1.32813
μ [Debye]			5.61384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02727578	Eh
Final Single Point Energy	-1015.04291172
CPCM Dielectric	-0.03089195	Eh
Nuclear Repulsion	1619.66988849	Eh
Dispersion correction	-0.015635937	Eh

Report data

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