fenarimol_CONF17_water

Title:	fenarimol_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437705
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_CONF17_water
Cl	0.021805	0.909311	-2.054380
Cl	-5.216871	0.195058	0.110182
O	0.959821	-0.032362	2.286680
N	1.858016	-3.730728	0.803453
N	2.598261	-2.720207	-1.197453
C	0.756446	-0.127554	0.888964
C	-0.748713	-0.082917	0.640558
C	1.477471	1.075350	0.270622
C	1.388113	-1.426323	0.397221
C	-1.462306	-1.140149	0.094515
C	-1.443112	1.056847	1.041971
C	1.207930	1.603527	-0.993277
C	2.507573	1.676389	0.995804
C	1.326479	-2.574928	1.177303
C	2.064927	-1.568922	-0.803918
C	-2.838182	-1.063921	-0.068157
C	-2.813595	1.151999	0.880171
C	1.905431	2.695975	-1.492869
C	3.218652	2.757506	0.503212
C	-3.502017	0.084825	0.322617
C	2.910924	3.278786	-0.743018
C	2.463168	-3.744983	-0.373943
H	-0.962207	-2.038494	-0.239866
H	-0.915659	1.898737	1.472649
H	2.769862	1.291879	1.969802
H	0.215704	-0.439888	2.743545
H	0.834730	-2.575503	2.142476
H	2.208693	-0.736029	-1.478327
H	-3.377052	-1.894629	-0.502299
H	-3.335592	2.048200	1.185853
H	1.662475	3.083027	-2.472750
H	4.010391	3.190830	1.098869
H	3.451656	4.127664	-1.138391
H	2.893524	-4.686709	-0.690368

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	1.736309
Cl2	C20	1.731475
O3	C6	1.415639
O3	H26	0.963594
N4	C14	1.325960
N4	C22	1.323886
N5	C22	1.321584
N5	C15	1.328447
C6	C7	1.526172
C6	C8	1.532711
C6	C9	1.525652
C7	C10	1.387486
C7	C11	1.393694
C8	C13	1.395796
C8	C12	1.396089
C9	C14	1.389827
C9	C15	1.386054
C10	H23	1.081172
C10	C16	1.387555
C11	C17	1.383278
C11	H24	1.082806
C12	C18	1.389080
C13	H25	1.079498
C13	C19	1.384592
C14	H27	1.083225
C15	H28	1.081299
C16	H29	1.081173
C16	C20	1.383112
C17	H30	1.081249
C17	C20	1.386958
C18	C21	1.383098
C18	H31	1.081205
C19	C21	1.385467
C19	H32	1.081401
C21	H33	1.081344
C22	H34	1.082672

Solvation input


CPCM Dielectric	-0.02650107Eh
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	-1760.23452894	Eh
Nuclear Repulsion	2020.29920784	Eh
Electronic Energy	-3780.53373677	Eh
One Electron Energy	-6427.60441262	Eh
Two Electron Energy	2647.07067584	Eh
Potential Energy	-3515.59411960	Eh
Kinetic Energy	1755.35959066	Eh
Virial Ratio	2.00277717
Dispersion correction	-0.020238724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.77314	-15.56948	0.20366
y	1.66733	-0.48825	1.17907
z	6.50161	-5.82115	0.68047
μ [Debye]			3.49877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23452894	Eh
Final Single Point Energy	-1760.25476766
CPCM Dielectric	-0.02650107	Eh
Nuclear Repulsion	2020.29920784	Eh
Dispersion correction	-0.020238724	Eh

Report data

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