fenoxanil_CONF93_octanol

Title:	fenoxanil_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399977
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF93_octanol
Cl	1.023954	-1.188074	-1.987457
Cl	5.163992	1.653411	-0.077081
O	0.385737	-1.629059	0.778178
O	-2.612848	-0.437843	2.283441
N	-1.890643	-0.435622	0.143153
N	-3.885662	2.267223	0.924730
C	-3.040300	0.214005	-0.464401
C	-2.580961	0.788811	-1.835627
C	-4.200210	-0.775623	-0.608638
C	-1.476232	1.829755	-1.685757
C	-3.734502	1.354347	-2.653019
C	-1.778425	-0.733090	1.443120
C	-0.513422	-1.475410	1.870605
C	-3.484657	1.342752	0.371053
C	-0.851450	-2.852304	2.409170
C	1.473201	-0.842593	0.653278
C	1.909006	-0.558259	-0.642180
C	2.218114	-0.347208	1.718197
C	3.040707	0.201657	-0.878750
C	3.350103	0.419526	1.498080
C	3.751617	0.694365	0.202376
H	-2.178688	-0.073254	-2.380496
H	-1.202125	-0.802613	-0.497555
H	-5.101647	-0.291313	-0.978725
H	-3.915103	-1.560888	-1.309316
H	-4.436452	-1.234634	0.349593
H	-0.645606	1.488331	-1.067573
H	-1.068911	2.076332	-2.666459
H	-1.855969	2.755870	-1.249934
H	-3.347381	1.771116	-3.583300
H	-4.468753	0.596708	-2.923203
H	-4.252234	2.159717	-2.128030
H	-0.072808	-0.874004	2.669254
H	0.049961	-3.341179	2.778072
H	-1.299542	-3.481833	1.639495
H	-1.551407	-2.772273	3.238836
H	1.940915	-0.569652	2.739883
H	3.353232	0.407357	-1.893458
H	3.914768	0.789024	2.342965

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.729091
Cl2	C21	1.729933
O3	C13	1.423198
O3	C16	1.347853
O4	C12	1.220480
N5	C7	1.453564
N5	C12	1.338280
N5	H23	1.009577
N6	C14	1.149787
C7	C8	1.556167
C7	C14	1.472924
C7	C9	1.531522
C8	C10	1.525271
C8	C11	1.522701
C8	H22	1.096295
C9	H25	1.090356
C9	H24	1.088168
C9	H26	1.088443
C10	H29	1.091710
C10	H28	1.090178
C10	H27	1.090257
C11	H30	1.090404
C11	H32	1.091916
C11	H31	1.089101
C12	C13	1.527748
C13	H33	1.092552
C13	C15	1.516625
C15	H35	1.090639
C15	H34	1.089784
C15	H36	1.088435
C16	C17	1.396060
C16	C18	1.390811
C17	C19	1.383541
C18	C20	1.384822
C18	H37	1.081741
C19	H38	1.081488
C19	C21	1.384553
C20	C21	1.384052
C20	H39	1.081298

Solvation input


CPCM Dielectric	-0.03426933Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1762.91472346	Eh
Nuclear Repulsion	1996.37928293	Eh
Electronic Energy	-3759.29400640	Eh
One Electron Energy	-6384.02628692	Eh
Two Electron Energy	2624.73228052	Eh
Potential Energy	-3520.75054613	Eh
Kinetic Energy	1757.83582266	Eh
Virial Ratio	2.00288929
Dispersion correction	-0.022447328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.12657	34.34714	1.22057
y	-3.29934	1.40570	-1.89363
z	-1.90489	0.47336	-1.43153
μ [Debye]			6.78471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91472346	Eh
Final Single Point Energy	-1762.93717079
CPCM Dielectric	-0.03426933	Eh
Nuclear Repulsion	1996.37928293	Eh
Dispersion correction	-0.022447328	Eh

Report data

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