fenarimol_CONF2_water

Title:	fenarimol_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212647
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_CONF2_water
Cl	3.341357	0.815446	1.207175
Cl	-5.432940	-0.503329	-0.951221
O	0.339117	0.546158	2.049138
N	2.316194	-2.647383	-0.852572
N	1.532252	-3.321629	1.272426
C	0.339745	0.201042	0.683496
C	-1.123138	0.012809	0.287026
C	1.004474	1.321164	-0.131120
C	1.044068	-1.133458	0.472255
C	-1.452930	-0.614849	-0.912096
C	-2.153093	0.479391	1.094781
C	2.346420	1.665073	0.056203
C	0.292823	2.080867	-1.055693
C	1.749190	-1.460302	-0.674941
C	0.963918	-2.133573	1.430726
C	-2.770932	-0.771436	-1.304052
C	-3.480813	0.318885	0.720971
C	2.956320	2.686699	-0.651853
C	0.884470	3.111690	-1.771033
C	-3.780062	-0.303910	-0.477009
C	2.220478	3.413511	-1.574394
C	2.181047	-3.517091	0.134816
H	-0.683528	-0.989142	-1.574513
H	-1.947300	0.978696	2.029642
H	-0.752081	1.871025	-1.231521
H	1.247327	0.560759	2.377369
H	1.867806	-0.748989	-1.485058
H	0.429781	-1.976859	2.360009
H	-3.001679	-1.256606	-2.242039
H	-4.268361	0.682689	1.366202
H	3.998646	2.917192	-0.480623
H	0.294211	3.674574	-2.480759
H	2.695425	4.211699	-2.128008
H	2.642344	-4.486928	-0.002468

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	1.742556
Cl2	C20	1.731084
O3	C6	1.408575
O3	H26	0.965813
N4	C14	1.327482
N4	C22	1.322721
N5	C15	1.326476
N5	C22	1.324121
C6	C8	1.536274
C6	C7	1.527300
C6	C9	1.523674
C7	C10	1.393058
C7	C11	1.389595
C8	C12	1.397921
C8	C13	1.392275
C9	C15	1.387559
C9	C14	1.385670
C10	C16	1.383936
C10	H23	1.082068
C11	C17	1.388646
C11	H24	1.079639
C12	C18	1.384572
C13	C19	1.387211
C13	H25	1.080173
C14	H27	1.084585
C15	H28	1.083249
C16	C20	1.385974
C16	H29	1.080950
C17	C20	1.382960
C17	H30	1.081161
C18	C21	1.385930
C18	H31	1.081152
C19	C21	1.383720
C19	H32	1.081182
C21	H33	1.081280
C22	H34	1.082694

Solvation input


CPCM Dielectric	-0.02400457Eh
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	-1760.23831029	Eh
Nuclear Repulsion	2002.53750473	Eh
Electronic Energy	-3762.77581502	Eh
One Electron Energy	-6391.88220594	Eh
Two Electron Energy	2629.10639092	Eh
Potential Energy	-3515.59242680	Eh
Kinetic Energy	1755.35411651	Eh
Virial Ratio	2.00278245
Dispersion correction	-0.019718951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13792	-4.65771	0.48021
y	4.50203	-2.73682	1.76521
z	-3.58984	2.88902	-0.70082
μ [Debye]			4.97941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23831029	Eh
Final Single Point Energy	-1760.25802924
CPCM Dielectric	-0.02400457	Eh
Nuclear Repulsion	2002.53750473	Eh
Dispersion correction	-0.019718951	Eh

Report data

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