fenarimol_CONF7_octanol

Title:	fenarimol_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212658
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF7_octanol
Cl	3.327415	0.642724	1.295654
Cl	-5.356500	-0.651785	-1.249932
O	0.324294	0.536314	2.073939
N	1.381674	-3.290265	1.343220
N	2.171134	-2.671045	-0.789751
C	0.297535	0.258083	0.699783
C	-1.140377	0.072840	0.198444
C	1.045471	1.373313	-0.038028
C	0.960349	-1.098907	0.522226
C	-1.393106	-0.277107	-1.127510
C	-2.216942	0.181410	1.067170
C	2.404191	1.616095	0.196839
C	0.387056	2.260130	-0.886194
C	0.854645	-2.083402	1.495581
C	1.646043	-1.465169	-0.625559
C	-2.681152	-0.493504	-1.581395
C	-3.517345	-0.038091	0.628598
C	3.077699	2.654169	-0.427736
C	1.045882	3.310744	-1.507349
C	-3.740432	-0.372707	-0.693380
C	2.398249	3.502761	-1.287008
C	2.015653	-3.526314	0.206454
H	-0.583104	-0.380123	-1.838379
H	-2.070417	0.428031	2.109203
H	-0.671057	2.142301	-1.070416
H	-0.009420	1.429017	2.222581
H	0.332121	-1.903505	2.427040
H	1.791875	-0.765443	-1.442400
H	-2.851426	-0.756763	-2.616145
H	-4.340476	0.049967	1.324346
H	4.131062	2.805339	-0.235246
H	0.494431	3.974134	-2.159612
H	2.929210	4.312488	-1.769175
H	2.447709	-4.512001	0.080607

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	C12	1.734125
Cl2	C20	1.731852
O3	C6	1.402296
O3	H26	0.964561
N4	C14	1.325704
N4	C22	1.322832
N5	C15	1.325450
N5	C22	1.322151
C6	C7	1.534030
C6	C8	1.532159
C6	C9	1.520615
C7	C10	1.394449
C7	C11	1.387611
C8	C12	1.400081
C8	C13	1.392602
C9	C14	1.388461
C9	C15	1.386266
C10	C16	1.382715
C10	H23	1.082613
C11	C17	1.389811
C11	H24	1.080798
C12	C18	1.386111
C13	C19	1.386966
C13	H25	1.080474
C14	H27	1.083056
C15	H28	1.085409
C16	C20	1.387529
C16	H29	1.081206
C17	C20	1.381796
C17	H30	1.081371
C18	C21	1.385680
C18	H31	1.081424
C19	C21	1.383589
C19	H32	1.081495
C21	H33	1.081694
C22	H34	1.083554

Solvation input


CPCM Dielectric	-0.02549238Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1760.24341766	Eh
Nuclear Repulsion	2003.42217207	Eh
Electronic Energy	-3763.66558973	Eh
One Electron Energy	-6393.79563417	Eh
Two Electron Energy	2630.13004444	Eh
Potential Energy	-3515.59613882	Eh
Kinetic Energy	1755.35272116	Eh
Virial Ratio	2.00278616
Dispersion correction	-0.019778779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19834	-4.61039	-0.41205
y	6.33189	-3.86737	2.46453
z	-2.85383	2.33926	-0.51457
μ [Debye]			6.48455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.24341766	Eh
Final Single Point Energy	-1760.26319644
CPCM Dielectric	-0.02549238	Eh
Nuclear Repulsion	2003.42217207	Eh
Dispersion correction	-0.019778779	Eh

Report data

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