fenoxanil_CONF25_octanol

Title:	fenoxanil_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399997
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_CONF25_octanol
Cl	2.440732	-1.804262	-1.817938
Cl	4.181704	2.512819	0.868333
O	0.486785	-1.985346	0.237330
O	-2.537561	-0.850403	1.685854
N	-1.731730	-0.531951	-0.401022
N	-5.123100	-0.479076	-0.426326
C	-2.704431	0.459325	-0.832926
C	-2.527168	1.810964	-0.083324
C	-2.564864	0.603399	-2.350495
C	-3.611562	2.822607	-0.436748
C	-1.145434	2.405337	-0.326208
C	-1.723794	-1.102356	0.813412
C	-0.661852	-2.177178	1.043975
C	-4.056632	-0.074740	-0.570527
C	-1.229187	-3.540022	0.695079
C	1.297116	-0.935354	0.462619
C	2.311064	-0.727482	-0.476089
C	1.198688	-0.055758	1.534415
C	3.202132	0.321675	-0.356368
C	2.084724	1.004752	1.662516
C	3.078291	1.187809	0.719113
H	-2.619442	1.591128	0.982129
H	-1.072985	-0.849340	-1.097316
H	-2.727394	-0.354111	-2.845374
H	-3.286296	1.313471	-2.747550
H	-1.564425	0.952647	-2.604198
H	-3.546612	3.153983	-1.474274
H	-4.619868	2.441038	-0.267222
H	-3.499226	3.707620	0.190752
H	-1.029673	2.776419	-1.345848
H	-0.994454	3.253900	0.342612
H	-0.340157	1.697085	-0.129015
H	-0.400597	-2.158574	2.106600
H	-2.112081	-3.739316	1.301048
H	-0.498460	-4.320506	0.904830
H	-1.514144	-3.598913	-0.355619
H	0.432976	-0.168334	2.290211
H	3.977542	0.460873	-1.097588
H	1.983137	1.681085	2.500101

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	1.725349
Cl2	C21	1.730733
O3	C16	1.345316
O3	C13	1.416631
O4	C12	1.219365
N5	C7	1.454413
N5	C12	1.341743
N5	H23	1.009706
N6	C14	1.149624
C7	C9	1.530768
C7	C8	1.555716
C7	C14	1.477338
C8	C11	1.523634
C8	C10	1.524546
C8	H22	1.091802
C9	H26	1.089595
C9	H25	1.087345
C9	H24	1.090021
C10	H29	1.090699
C10	H28	1.091336
C10	H27	1.091095
C11	H31	1.090951
C11	H30	1.091223
C11	H32	1.090402
C12	C13	1.528438
C13	H33	1.094428
C13	C15	1.516885
C15	H36	1.090245
C15	H34	1.089228
C15	H35	1.089547
C16	C18	1.390009
C16	C17	1.397310
C17	C19	1.381689
C18	C20	1.387858
C18	H37	1.081765
C19	H38	1.081686
C19	C21	1.386429
C20	C21	1.382279
C20	H39	1.081339

Solvation input


CPCM Dielectric	-0.03439844Eh
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	-1762.91728080	Eh
Nuclear Repulsion	2011.58018480	Eh
Electronic Energy	-3774.49746560	Eh
One Electron Energy	-6414.13566595	Eh
Two Electron Energy	2639.63820034	Eh
Potential Energy	-3520.76101128	Eh
Kinetic Energy	1757.84373049	Eh
Virial Ratio	2.00288624
Dispersion correction	-0.023281173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.83760	32.54319	1.70559
y	6.46289	-5.95102	0.51187
z	-1.84645	0.88505	-0.96140
μ [Debye]			5.14382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.9172808	Eh
Final Single Point Energy	-1762.94056197
CPCM Dielectric	-0.03439844	Eh
Nuclear Repulsion	2011.5801848	Eh
Dispersion correction	-0.023281173	Eh

Report data

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