fenoxanil_CONF12_octanol

Title:	fenoxanil_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400009
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_CONF12_octanol
Cl	1.816567	-2.490953	-1.622254
Cl	3.935392	2.369707	-0.736669
O	0.356436	-2.013552	0.771691
O	-2.171095	-0.272584	2.523050
N	-1.882389	-0.523957	0.297268
N	-2.263931	2.744283	1.207233
C	-2.774282	0.543774	-0.126382
C	-2.470625	0.850922	-1.620740
C	-4.239225	0.158879	0.096838
C	-1.027501	1.291777	-1.848644
C	-3.428093	1.877189	-2.212340
C	-1.622905	-0.818339	1.579660
C	-0.585160	-1.913917	1.826628
C	-2.472908	1.756743	0.656843
C	-1.260763	-3.265465	1.951257
C	1.178675	-0.978760	0.515033
C	1.955015	-1.077498	-0.642103
C	1.291397	0.170929	1.289023
C	2.810156	-0.062906	-1.027852
C	2.140052	1.199784	0.907824
C	2.889554	1.080313	-0.247485
H	-2.631634	-0.101338	-2.139149
H	-1.425638	-1.050384	-0.434002
H	-4.409496	-0.148086	1.126463
H	-4.908775	0.989908	-0.116293
H	-4.496468	-0.671692	-0.560888
H	-0.826642	2.265116	-1.396456
H	-0.291273	0.587653	-1.460190
H	-0.841852	1.388246	-2.918793
H	-3.162506	2.059735	-3.254072
H	-4.465426	1.545998	-2.201317
H	-3.370601	2.835800	-1.691992
H	-0.085110	-1.672453	2.770397
H	-1.773611	-3.545279	1.030548
H	-1.992542	-3.240131	2.757637
H	-0.526568	-4.034145	2.191583
H	0.723518	0.296096	2.201096
H	3.395856	-0.163631	-1.931474
H	2.202755	2.089077	1.519821

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	1.725607
Cl2	C21	1.730785
O3	C16	1.346382
O3	C13	1.417541
O4	C12	1.219978
N5	H23	1.010199
N5	C12	1.341090
N5	C7	1.454305
N6	C14	1.149711
C7	C9	1.531022
C7	C8	1.555523
C7	C14	1.474978
C8	C11	1.523141
C8	H22	1.096116
C8	C10	1.526073
C9	H25	1.088270
C9	H26	1.090241
C9	H24	1.087818
C10	H27	1.091882
C10	H29	1.090409
C10	H28	1.090284
C11	H32	1.092247
C11	H31	1.088976
C11	H30	1.090443
C12	C13	1.529117
C13	C15	1.516131
C13	H33	1.095014
C15	H36	1.089802
C15	H34	1.090419
C15	H35	1.089216
C16	C18	1.390522
C16	C17	1.396931
C17	C19	1.381834
C18	C20	1.387109
C18	H37	1.081679
C19	H38	1.081537
C19	C21	1.386444
C20	H39	1.081348
C20	C21	1.382304

Solvation input


CPCM Dielectric	-0.03461388Eh
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	-1762.91720431	Eh
Nuclear Repulsion	2038.63923441	Eh
Electronic Energy	-3801.55643872	Eh
One Electron Energy	-6468.71544608	Eh
Two Electron Energy	2667.15900736	Eh
Potential Energy	-3520.75627649	Eh
Kinetic Energy	1757.83907218	Eh
Virial Ratio	2.00288885
Dispersion correction	-0.024135345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.70636	34.00937	-0.69699
y	-0.36813	-1.66427	-2.03239
z	-0.95312	-0.76228	-1.71540
μ [Debye]			6.98834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91720431	Eh
Final Single Point Energy	-1762.94133965
CPCM Dielectric	-0.03461388	Eh
Nuclear Repulsion	2038.63923441	Eh
Dispersion correction	-0.024135345	Eh

Report data

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