fenarimol_CONF3_water

Title:	fenarimol_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437702
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_CONF3_water
Cl	0.123355	0.833962	-2.086943
Cl	-5.222117	0.187736	0.415023
O	1.052748	-0.325545	2.214081
N	2.822861	-2.546047	-1.346953
N	1.722004	-3.793583	0.329145
C	0.795558	-0.186199	0.830283
C	-0.724689	-0.122120	0.643428
C	1.451584	1.091021	0.291882
C	1.421627	-1.428803	0.221377
C	-1.388134	1.011527	1.108199
C	-1.481348	-1.152978	0.102850
C	1.186044	1.629388	-0.968986
C	2.369292	1.772297	1.088210
C	2.281526	-1.432221	-0.863711
C	1.189549	-2.674267	0.797587
C	-2.767078	1.117094	1.043182
C	-2.863571	-1.064912	0.029163
C	1.784808	2.801912	-1.405075
C	2.977228	2.944064	0.664963
C	-3.496969	0.070416	0.503114
C	2.679962	3.466073	-0.582714
C	2.508362	-3.670912	-0.730246
H	-0.834041	1.848339	1.517632
H	-1.013078	-2.040061	-0.299669
H	2.619081	1.381274	2.063825
H	0.560709	0.347895	2.700662
H	2.571353	-0.518189	-1.364820
H	0.551492	-2.777759	1.666977
H	-3.260805	2.007450	1.407158
H	-3.432639	-1.877669	-0.400500
H	1.553174	3.191478	-2.386831
H	3.681781	3.444830	1.314865
H	3.142649	4.382001	-0.923970
H	2.945289	-4.581698	-1.120196

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	1.735465
Cl2	C20	1.731375
O3	C6	1.414377
O3	H26	0.965601
N4	C22	1.320817
N4	C14	1.329351
N5	C15	1.325072
N5	C22	1.325034
C6	C7	1.533027
C6	C8	1.533472
C6	C9	1.518813
C7	C11	1.388318
C7	C10	1.393315
C8	C13	1.393005
C8	C12	1.396474
C9	C15	1.391783
C9	C14	1.384505
C10	H23	1.083932
C10	C16	1.384506
C11	H24	1.080840
C11	C17	1.386984
C12	C18	1.386905
C13	H25	1.080332
C13	C19	1.386276
C14	H27	1.081926
C15	H28	1.083359
C16	C20	1.385622
C16	H29	1.081193
C17	C20	1.383760
C17	H30	1.081213
C18	C21	1.385167
C18	H31	1.081324
C19	C21	1.384759
C19	H32	1.081450
C21	H33	1.081415
C22	H34	1.082819

Solvation input


CPCM Dielectric	-0.02753457Eh
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	-1760.23657164	Eh
Nuclear Repulsion	2020.61258105	Eh
Electronic Energy	-3780.84915269	Eh
One Electron Energy	-6428.21564558	Eh
Two Electron Energy	2647.36649289	Eh
Potential Energy	-3515.58923490	Eh
Kinetic Energy	1755.35266327	Eh
Virial Ratio	2.00278229
Dispersion correction	-0.020167162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.30192	-14.99180	0.31012
y	3.17324	-1.08955	2.08369
z	6.20345	-5.44469	0.75875
μ [Debye]			5.69139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23657164	Eh
Final Single Point Energy	-1760.2567388
CPCM Dielectric	-0.02753457	Eh
Nuclear Repulsion	2020.61258105	Eh
Dispersion correction	-0.020167162	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License