fenoxanil_CONF60_octanol

Title:	fenoxanil_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399983
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_CONF60_octanol
Cl	1.634530	0.907265	-1.858559
Cl	6.071484	0.316034	1.119581
O	0.342424	-0.498457	0.246115
O	-2.876107	-1.101406	1.493738
N	-2.126592	-0.209632	-0.443096
N	-5.104627	-1.792262	-0.922691
C	-3.409128	0.209268	-0.982630
C	-4.011956	1.406716	-0.192831
C	-3.193886	0.521143	-2.466967
C	-5.372470	1.832257	-0.733163
C	-3.055634	2.591614	-0.160276
C	-1.959670	-0.811358	0.742258
C	-0.532924	-1.199581	1.113708
C	-4.347818	-0.927257	-0.914372
C	-0.370950	-2.706487	0.985316
C	1.644267	-0.350919	0.527271
C	2.409412	0.321215	-0.430604
C	2.278514	-0.795445	1.681740
C	3.763697	0.532359	-0.256779
C	3.637434	-0.589043	1.867836
C	4.372456	0.067534	0.898457
H	-4.156151	1.059194	0.832810
H	-1.313536	-0.008987	-1.006643
H	-2.486989	1.342932	-2.580858
H	-2.792287	-0.347951	-2.987522
H	-4.125839	0.802592	-2.951090
H	-5.809407	2.579665	-0.070214
H	-5.297847	2.283850	-1.723460
H	-6.082138	1.005446	-0.792112
H	-2.938307	3.051782	-1.142852
H	-3.450958	3.357616	0.508024
H	-2.065856	2.322607	0.209843
H	-0.384702	-0.880015	2.150538
H	-0.561528	-3.031924	-0.037839
H	-1.072975	-3.213794	1.645464
H	0.631504	-3.027735	1.265440
H	1.729992	-1.311764	2.457426
H	4.332121	1.052492	-1.015474
H	4.108989	-0.949399	2.771672

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	1.727123
Cl2	C21	1.731284
O3	C16	1.340004
O3	C13	1.417930
O4	C12	1.220126
N5	C12	1.339777
N5	C7	1.453091
N5	H23	1.009408
N6	C14	1.149375
C7	C9	1.531944
C7	C14	1.475631
C7	C8	1.555977
C8	H22	1.092476
C8	C11	1.523022
C8	C10	1.524481
C9	H25	1.089763
C9	H26	1.087256
C9	H24	1.089959
C10	H28	1.090960
C10	H27	1.090428
C10	H29	1.091201
C11	H32	1.090419
C11	H31	1.090718
C11	H30	1.091318
C12	C13	1.524564
C13	C15	1.521015
C13	H33	1.095038
C15	H35	1.089034
C15	H36	1.089304
C15	H34	1.090447
C16	C17	1.398119
C16	C18	1.390205
C17	C19	1.381624
C18	C20	1.387046
C18	H37	1.081273
C19	C21	1.386081
C19	H38	1.081324
C20	C21	1.382406
C20	H39	1.081268

Solvation input


CPCM Dielectric	-0.03407844Eh
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	-1762.91654319	Eh
Nuclear Repulsion	1939.91792815	Eh
Electronic Energy	-3702.83447134	Eh
One Electron Energy	-6271.05231460	Eh
Two Electron Energy	2568.21784326	Eh
Potential Energy	-3520.75896578	Eh
Kinetic Energy	1757.84242259	Eh
Virial Ratio	2.00288656
Dispersion correction	-0.020961245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.25974	41.89633	1.63659
y	4.15945	-2.77931	1.38014
z	-1.31231	0.89924	-0.41307
μ [Debye]			5.54195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91654319	Eh
Final Single Point Energy	-1762.93750443
CPCM Dielectric	-0.03407844	Eh
Nuclear Repulsion	1939.91792815	Eh
Dispersion correction	-0.020961245	Eh

Report data

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