fenoxanil_CONF37_octanol

Title:	fenoxanil_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399992
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_CONF37_octanol
Cl	1.560639	-2.393559	-1.746248
Cl	4.094139	2.254299	-0.816780
O	0.369345	-1.965407	0.805723
O	-1.790258	0.050558	2.672715
N	-1.883626	-0.431171	0.461851
N	-1.149620	2.829196	0.713204
C	-2.609686	0.754738	0.027583
C	-2.677356	0.715801	-1.527444
C	-3.992705	0.863660	0.671964
C	-3.160532	2.026523	-2.134332
C	-3.538095	-0.441771	-2.024668
C	-1.456870	-0.633660	1.720973
C	-0.513322	-1.824656	1.908665
C	-1.799824	1.927874	0.418603
C	-1.289218	-3.120720	2.029355
C	1.224201	-0.965601	0.514983
C	1.881237	-1.047620	-0.715354
C	1.486861	0.129775	1.330330
C	2.768926	-0.072083	-1.126970
C	2.367683	1.121126	0.923065
C	3.001115	1.016516	-0.300468
H	-1.648685	0.551879	-1.868318
H	-1.496250	-1.010149	-0.270432
H	-4.553800	-0.052176	0.495190
H	-3.925318	1.018928	1.744987
H	-4.549007	1.698418	0.248443
H	-3.121206	1.954668	-3.221568
H	-4.193231	2.249630	-1.863432
H	-2.542533	2.878035	-1.848400
H	-4.594443	-0.283719	-1.804311
H	-3.442120	-0.521283	-3.107939
H	-3.249507	-1.407612	-1.607550
H	0.045825	-1.649554	2.833048
H	-0.611866	-3.950719	2.229059
H	-1.853173	-3.340024	1.122415
H	-1.990115	-3.055186	2.860906
H	1.019600	0.238152	2.299359
H	3.263310	-0.159375	-2.084789
H	2.549870	1.966859	1.571545

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	1.725421
Cl2	C21	1.730141
O3	C13	1.419645
O3	C16	1.347190
O4	C12	1.218653
N5	C7	1.456754
N5	C12	1.344809
N5	H23	1.010700
N6	C14	1.149755
C7	C8	1.556986
C7	C14	1.478182
C7	C9	1.529651
C8	H22	1.096006
C8	C10	1.523077
C8	C11	1.525803
C9	H25	1.086291
C9	H26	1.088881
C9	H24	1.088500
C10	H27	1.090317
C10	H28	1.090702
C10	H29	1.090299
C11	H31	1.090417
C11	H30	1.090600
C11	H32	1.090926
C12	C13	1.531007
C13	H33	1.094436
C13	C15	1.515375
C15	H34	1.089764
C15	H35	1.090266
C15	H36	1.089508
C16	C17	1.397195
C16	C18	1.390550
C17	C19	1.381699
C18	C20	1.387260
C18	H37	1.081247
C19	H38	1.081412
C19	C21	1.386386
C20	H39	1.081195
C20	C21	1.381743

Solvation input


CPCM Dielectric	-0.03316507Eh
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	-1762.91531592	Eh
Nuclear Repulsion	2027.74573996	Eh
Electronic Energy	-3790.66105588	Eh
One Electron Energy	-6447.31071788	Eh
Two Electron Energy	2656.64966200	Eh
Potential Energy	-3520.75688020	Eh
Kinetic Energy	1757.84156428	Eh
Virial Ratio	2.00288635
Dispersion correction	-0.023046246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.37625	38.76643	-1.60982
y	-2.54646	0.47926	-2.06720
z	1.38539	-2.56020	-1.17481
μ [Debye]			7.29854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.91531592	Eh
Final Single Point Energy	-1762.93836217
CPCM Dielectric	-0.03316507	Eh
Nuclear Repulsion	2027.74573996	Eh
Dispersion correction	-0.023046246	Eh

Report data

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