fenarimol_CONF16_water

Title:	fenarimol_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212650
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_CONF16_water
Cl	1.001761	0.582244	-2.114879
Cl	-5.296327	0.421193	-0.470747
O	0.540982	-0.436117	2.315076
N	1.345373	-3.775779	-0.067208
N	3.235950	-2.447431	-0.561233
C	0.547871	-0.231142	0.918089
C	-0.926690	-0.118205	0.529581
C	1.206783	1.111616	0.565181
C	1.271580	-1.424247	0.316024
C	-1.746148	0.692310	1.315121
C	-1.486720	-0.749743	-0.573305
C	1.412193	1.559133	-0.741930
C	1.566643	1.984547	1.590371
C	0.709464	-2.694141	0.360851
C	2.579715	-1.373264	-0.138482
C	-3.086553	0.862488	1.015808
C	-2.829726	-0.589677	-0.887291
C	1.961716	2.803194	-1.013956
C	2.109874	3.233733	1.333667
C	-3.620165	0.215295	-0.088156
C	2.311033	3.646366	0.027248
C	2.575872	-3.592250	-0.521799
H	-1.347943	1.213960	2.174992
H	-0.893524	-1.383331	-1.216605
H	1.411828	1.692615	2.618967
H	1.446887	-0.575527	2.617048
H	-0.286959	-2.852145	0.757389
H	3.134271	-0.442293	-0.153432
H	-3.704031	1.494218	1.639340
H	-3.243749	-1.093950	-1.749273
H	2.112532	3.111120	-2.039651
H	2.372456	3.881197	2.159050
H	2.734583	4.617471	-0.189047
H	3.096892	-4.469324	-0.884631

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	1.734288
Cl2	C20	1.731557
O3	C6	1.411961
O3	H26	0.965032
N4	C14	1.325728
N4	C22	1.324562
N5	C15	1.327854
N5	C22	1.322070
C6	C8	1.536785
C6	C7	1.529060
C6	C9	1.519782
C7	C10	1.394819
C7	C11	1.388824
C8	C12	1.396783
C8	C13	1.393744
C9	C14	1.389466
C9	C15	1.385782
C10	C16	1.383920
C10	H23	1.081695
C11	C17	1.388479
C11	H24	1.080347
C12	C18	1.386961
C13	C19	1.386168
C13	H25	1.080371
C14	H27	1.084005
C15	H28	1.083726
C16	C20	1.386484
C16	H29	1.081274
C17	C20	1.382530
C17	H30	1.081073
C18	C21	1.384582
C18	H31	1.081487
C19	C21	1.384724
C19	H32	1.081395
C21	H33	1.081306
C22	H34	1.082759

Solvation input


CPCM Dielectric	-0.02805425Eh
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	-1760.23648735	Eh
Nuclear Repulsion	2019.04131270	Eh
Electronic Energy	-3779.27780005	Eh
One Electron Energy	-6425.17558259	Eh
Two Electron Energy	2645.89778255	Eh
Potential Energy	-3515.58992064	Eh
Kinetic Energy	1755.35343329	Eh
Virial Ratio	2.00278181
Dispersion correction	-0.020023252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.67066	-11.58920	1.08146
y	3.20610	-1.64818	1.55793
z	9.12814	-8.23930	0.88884
μ [Debye]			5.32367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23648735	Eh
Final Single Point Energy	-1760.2565106
CPCM Dielectric	-0.02805425	Eh
Nuclear Repulsion	2019.0413127	Eh
Dispersion correction	-0.020023252	Eh

Report data

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