fenarimol_CONF18_water

Title:	fenarimol_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437704
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF18_water
Cl	3.217644	0.838510	1.476517
Cl	-5.501958	-0.407013	-0.934054
O	0.355761	0.252397	2.050216
N	2.371477	-2.515276	-1.155983
N	1.860703	-3.339966	0.997662
C	0.314545	0.081325	0.650833
C	-1.147190	-0.076913	0.217182
C	0.983441	1.265898	-0.052538
C	1.091837	-1.185402	0.348961
C	-2.087603	0.838821	0.691390
C	-1.587561	-1.094616	-0.617852
C	2.275684	1.679935	0.289404
C	0.344666	1.967544	-1.071582
C	1.710271	-1.400338	-0.872364
C	1.195813	-2.221718	1.263246
C	-3.422138	0.748233	0.340652
C	-2.925668	-1.204867	-0.975804
C	2.881673	2.760831	-0.331534
C	0.943266	3.045773	-1.706911
C	-3.832835	-0.281216	-0.493518
C	2.211191	3.450680	-1.329262
C	2.418070	-3.427648	-0.199191
H	-1.793403	1.659351	1.333906
H	-0.903370	-1.833284	-1.010301
H	-0.643540	1.668361	-1.389772
H	0.076241	1.146816	2.271438
H	1.672745	-0.653162	-1.656837
H	0.735685	-2.160727	2.240582
H	-4.131510	1.472938	0.715558
H	-3.244184	-2.010656	-1.622321
H	3.878689	3.060225	-0.038943
H	0.412555	3.563189	-2.494058
H	2.688996	4.293516	-1.809651
H	2.962544	-4.337181	-0.419090

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	1.733356
Cl2	C20	1.730858
O3	H26	0.962837
O3	C6	1.410403
N4	C22	1.322892
N4	C14	1.326921
N5	C22	1.323179
N5	C15	1.327815
C6	C7	1.532893
C6	C9	1.516544
C6	C8	1.531459
C7	C11	1.388138
C7	C10	1.395643
C8	C12	1.399372
C8	C13	1.392405
C9	C15	1.385886
C9	C14	1.385746
C10	H23	1.082890
C10	C16	1.382826
C11	C17	1.389538
C11	H24	1.080631
C12	C18	1.386046
C13	H25	1.080420
C13	C19	1.387279
C14	H27	1.084010
C15	H28	1.081953
C16	H29	1.081185
C16	C20	1.387183
C17	H30	1.081079
C17	C20	1.381551
C18	H31	1.081336
C18	C21	1.385965
C19	C21	1.383547
C19	H32	1.081191
C21	H33	1.081408
C22	H34	1.082616

Solvation input


CPCM Dielectric	-0.02851224Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.23576213	Eh
Nuclear Repulsion	2001.09905224	Eh
Electronic Energy	-3761.33481437	Eh
One Electron Energy	-6389.11312467	Eh
Two Electron Energy	2627.77831030	Eh
Potential Energy	-3515.60770827	Eh
Kinetic Energy	1755.37194613	Eh
Virial Ratio	2.00277082
Dispersion correction	-0.019963378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64478	-5.19238	-0.54761
y	4.83009	-2.50526	2.32483
z	-4.32989	3.72040	-0.60949
μ [Debye]			6.26551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23576213	Eh
Final Single Point Energy	-1760.25572551
CPCM Dielectric	-0.02851224	Eh
Nuclear Repulsion	2001.09905224	Eh
Dispersion correction	-0.019963378	Eh

Report data

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