Fenoxycarb_CONF196_octanol

Title:	Fenoxycarb_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351387
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_CONF196_octanol
O	-1.966452	-0.603793	-0.700859
O	3.083236	-2.517413	0.350298
O	-4.110397	3.494325	-0.145938
O	-5.080194	2.049703	1.289908
N	-4.090795	1.340808	-0.628285
C	-3.018732	-0.701472	0.242527
C	-4.243881	-0.071637	-0.382383
C	-0.742590	-1.069158	-0.376981
C	1.848334	-1.980967	0.092164
C	0.217865	-1.033599	-1.389470
C	-0.392405	-1.571080	0.871631
C	1.501613	-1.490888	-1.162850
C	0.905474	-2.014132	1.102265
C	4.218206	-1.864916	-0.032130
C	-4.469258	2.274576	0.262584
C	4.316981	-0.479156	-0.084519
C	5.319133	-2.660350	-0.326512
C	-4.454278	4.611560	0.681964
C	5.526785	0.100594	-0.442174
C	6.522983	-2.065973	-0.672319
C	6.633026	-0.683514	-0.738078
C	-3.532858	4.768439	1.868894
H	-3.225201	-1.749812	0.486147
H	-2.764794	-0.180678	1.172755
H	-4.477925	-0.568523	-1.325383
H	-5.094075	-0.235440	0.277925
H	-0.051185	-0.653155	-2.367222
H	-1.105360	-1.623954	1.683145
H	2.222435	-1.468551	-1.970789
H	1.171495	-2.400388	2.078303
H	-3.542231	1.628668	-1.424546
H	3.469349	0.150663	0.153718
H	5.231282	-3.738653	-0.280983
H	-5.497346	4.545749	0.996772
H	-4.365050	5.472433	0.020805
H	5.600495	1.179813	-0.483016
H	7.376604	-2.691395	-0.899897
H	7.571714	-0.222136	-1.014707
H	-3.767702	5.704295	2.378324
H	-3.642314	3.962122	2.592793
H	-2.488417	4.817146	1.558249

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	1.348814
O1	C6	1.416620
O2	C9	1.370909
O2	C14	1.363877
O3	C18	1.432442
O3	C15	1.335462
O4	C15	1.216226
N5	H31	1.008869
N5	C7	1.441840
N5	C15	1.344918
C6	H24	1.095917
C6	H23	1.095900
C6	C7	1.512678
C7	H25	1.091293
C7	H26	1.088884
C8	C10	1.396020
C8	C11	1.390535
C9	C12	1.391206
C9	C13	1.382168
C10	C12	1.381477
C10	H27	1.083109
C11	C13	1.390675
C11	H28	1.081506
C12	H29	1.082981
C13	H30	1.082872
C14	C17	1.389754
C14	C16	1.390263
C16	C19	1.388399
C16	H32	1.082547
C17	C20	1.386406
C17	H33	1.082833
C18	H34	1.091525
C18	H35	1.089126
C18	C22	1.510771
C19	C21	1.387859
C19	H36	1.082504
C20	H37	1.082411
C20	C21	1.388390
C21	H38	1.081910
C22	H41	1.090747
C22	H39	1.091099
C22	H40	1.089109

Solvation input


CPCM Dielectric	-0.02905462Eh
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	-1015.02818681	Eh
Nuclear Repulsion	1644.56798035	Eh
Electronic Energy	-2659.59616716	Eh
One Electron Energy	-4647.19720757	Eh
Two Electron Energy	1987.60104040	Eh
Potential Energy	-2025.67469818	Eh
Kinetic Energy	1010.64651136	Eh
Virial Ratio	2.00433552
Dispersion correction	-0.015811915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.07260	7.27823	0.20563
y	11.33361	-10.83759	0.49602
z	3.31370	-4.07473	-0.76103
μ [Debye]			2.36741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02818681	Eh
Final Single Point Energy	-1015.04399873
CPCM Dielectric	-0.02905462	Eh
Nuclear Repulsion	1644.56798035	Eh
Dispersion correction	-0.015811915	Eh

Report data

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