Fenoxycarb_CONF211_octanol

Title:	Fenoxycarb_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351382
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_CONF211_octanol
O	-2.096164	-0.838159	-0.140505
O	3.085855	-2.537614	-0.858747
O	-4.447328	3.199560	-0.580789
O	-4.403942	2.690070	1.617723
N	-4.228894	1.087713	0.014760
C	-2.611848	-0.426366	1.112648
C	-4.059311	-0.035831	0.901956
C	-0.803352	-1.214482	-0.233248
C	1.827696	-2.042854	-0.626891
C	0.088046	-1.252090	0.835114
C	-0.362755	-1.594679	-1.500578
C	1.398469	-1.670965	0.636208
C	0.944847	-1.997538	-1.697859
C	4.190042	-1.888086	-0.389398
C	-4.356623	2.353608	0.450542
C	4.254404	-0.507341	-0.240251
C	5.298628	-2.678834	-0.108926
C	-4.630792	4.591225	-0.300257
C	5.437776	0.071829	0.198200
C	6.475502	-2.084436	0.319501
C	6.551058	-0.707233	0.480860
C	-3.348153	5.288215	0.093817
H	-2.560850	-1.241155	1.843755
H	-2.043946	0.422428	1.509284
H	-4.615905	-0.884110	0.500316
H	-4.498227	0.194925	1.871541
H	-0.214742	-0.972054	1.834984
H	-1.052300	-1.568599	-2.335471
H	2.073997	-1.708813	1.482067
H	1.277276	-2.289792	-2.686227
H	-4.168896	0.924237	-0.977843
H	3.399823	0.117906	-0.465769
H	5.235872	-3.753168	-0.231370
H	-5.404831	4.728838	0.457386
H	-5.011765	5.005097	-1.233523
H	5.486216	1.147145	0.313426
H	7.335432	-2.705742	0.534940
H	7.468866	-0.245874	0.820915
H	-2.973701	4.953915	1.060478
H	-2.567735	5.137059	-0.652988
H	-3.534195	6.360877	0.163762

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	1.349660
O1	C6	1.416297
O2	C9	1.371681
O2	C14	1.364333
O3	C15	1.336976
O3	C18	1.431464
O4	C15	1.215630
N5	C15	1.344883
N5	C7	1.441605
N5	H31	1.007762
C6	C7	1.513954
C6	H23	1.095901
C6	H24	1.095575
C7	H26	1.089032
C7	H25	1.091187
C8	C11	1.394561
C8	C10	1.391906
C9	C12	1.384903
C9	C13	1.388686
C10	C12	1.390046
C10	H27	1.081592
C11	C13	1.382403
C11	H28	1.083143
C12	H29	1.083166
C13	H30	1.082956
C14	C17	1.390291
C14	C16	1.390268
C16	C19	1.388541
C16	H32	1.082636
C17	H33	1.083109
C17	C20	1.386323
C18	C22	1.512036
C18	H35	1.089686
C18	H34	1.091832
C19	H36	1.082556
C19	C21	1.387887
C20	H37	1.082550
C20	C21	1.388681
C21	H38	1.082063
C22	H41	1.090921
C22	H39	1.089222
C22	H40	1.090696

Solvation input


CPCM Dielectric	-0.02921846Eh
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	-1015.02829055	Eh
Nuclear Repulsion	1643.29373777	Eh
Electronic Energy	-2658.32202832	Eh
One Electron Energy	-4644.67886950	Eh
Two Electron Energy	1986.35684118	Eh
Potential Energy	-2025.65714100	Eh
Kinetic Energy	1010.62885045	Eh
Virial Ratio	2.00435317
Dispersion correction	-0.015756434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.36892	6.18239	-0.18653
y	12.84942	-12.67975	0.16967
z	3.34762	-3.64979	-0.30217
μ [Debye]			1.00034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02829055	Eh
Final Single Point Energy	-1015.04404698
CPCM Dielectric	-0.02921846	Eh
Nuclear Repulsion	1643.29373777	Eh
Dispersion correction	-0.015756434	Eh

Report data

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