fenoxanil_CONF32_octanol

Title:	fenoxanil_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399994
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_CONF32_octanol
Cl	1.521410	-2.376998	-1.760560
Cl	4.078313	2.257012	-0.823283
O	0.372677	-1.973035	0.814886
O	-1.772023	0.058805	2.676735
N	-1.876503	-0.434117	0.468516
N	-1.116817	2.823535	0.697116
C	-2.593936	0.755495	0.029716
C	-2.668763	0.707366	-1.524483
C	-3.973490	0.879993	0.679628
C	-3.142207	2.018999	-2.137457
C	-3.542982	-0.444948	-2.010470
C	-1.447276	-0.633084	1.727652
C	-0.510388	-1.829059	1.917171
C	-1.773324	1.924145	0.410359
C	-1.292828	-3.121309	2.036099
C	1.224808	-0.971748	0.520523
C	1.861748	-1.042400	-0.720908
C	1.502273	0.114467	1.343049
C	2.744883	-0.064299	-1.136441
C	2.378583	1.108370	0.932146
C	2.992095	1.015424	-0.302477
H	-1.643338	0.531421	-1.869060
H	-1.496169	-1.020348	-0.261679
H	-3.899672	1.042614	1.751301
H	-4.525499	1.716085	0.252679
H	-4.542466	-0.032903	0.512321
H	-3.107912	1.940642	-3.224491
H	-4.171709	2.253555	-1.863664
H	-2.515300	2.866633	-1.859149
H	-4.596733	-0.275825	-1.785604
H	-3.453627	-0.531915	-3.093778
H	-3.261366	-1.411147	-1.589293
H	0.048295	-1.657229	2.842376
H	-1.856287	-3.337716	1.128106
H	-1.994997	-3.052664	2.866418
H	-0.620053	-3.954834	2.236935
H	1.050086	0.212813	2.320386
H	3.223581	-0.142234	-2.103078
H	2.573157	1.947168	1.586122

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	1.725647
Cl2	C21	1.729928
O3	C13	1.419706
O3	C16	1.347350
O4	C12	1.218577
N5	C7	1.456857
N5	C12	1.345083
N5	H23	1.010696
N6	C14	1.149841
C7	C8	1.556743
C7	C14	1.477848
C7	C9	1.530051
C8	H22	1.095986
C8	C10	1.523242
C8	C11	1.525867
C9	H24	1.086452
C9	H25	1.089059
C9	H26	1.088625
C10	H27	1.090394
C10	H28	1.090804
C10	H29	1.090390
C11	H31	1.090460
C11	H30	1.090669
C11	H32	1.090980
C12	C13	1.531023
C13	H33	1.094375
C13	C15	1.515344
C15	H36	1.089828
C15	H34	1.090307
C15	H35	1.089579
C16	C17	1.397081
C16	C18	1.390467
C17	C19	1.381766
C18	C20	1.387301
C18	H37	1.081357
C19	H38	1.081486
C19	C21	1.386511
C20	H39	1.081261
C20	C21	1.381785

Solvation input


CPCM Dielectric	-0.03320979Eh
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	-1762.91522735	Eh
Nuclear Repulsion	2029.84813605	Eh
Electronic Energy	-3792.76336340	Eh
One Electron Energy	-6451.53541706	Eh
Two Electron Energy	2658.77205365	Eh
Potential Energy	-3520.75404354	Eh
Kinetic Energy	1757.83881620	Eh
Virial Ratio	2.00288787
Dispersion correction	-0.023120075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.19938	38.57937	-1.62000
y	-2.60947	0.53295	-2.07651
z	1.52326	-2.67468	-1.15142
μ [Debye]			7.30610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91522735	Eh
Final Single Point Energy	-1762.93834742
CPCM Dielectric	-0.03320979	Eh
Nuclear Repulsion	2029.84813605	Eh
Dispersion correction	-0.023120075	Eh

Report data

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