fenarimol_CONF4_water

Title:	fenarimol_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212645
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_CONF4_water
Cl	0.680547	0.407694	-2.215065
Cl	-5.381184	0.191749	0.118263
O	0.738951	-0.107242	2.312673
N	1.386026	-3.316751	-0.876318
N	3.215335	-2.702335	0.486084
C	0.594918	-0.049214	0.907979
C	-0.899452	0.017832	0.612314
C	1.385250	1.132149	0.328619
C	1.273122	-1.321422	0.415771
C	-1.705309	-1.050183	1.007256
C	-1.514370	1.153346	0.101026
C	1.501215	1.385034	-1.040402
C	2.084431	1.979921	1.184503
C	0.734421	-2.228114	-0.481557
C	2.551892	-1.620287	0.868752
C	-3.079663	-1.009442	0.852060
C	-2.892221	1.216361	-0.051611
C	2.266704	2.431497	-1.531830
C	2.853069	3.031230	0.708071
C	-3.663215	0.128828	0.316956
C	2.946973	3.259211	-0.654173
C	2.593180	-3.498653	-0.370283
H	-1.266866	-1.937142	1.447250
H	-0.934359	2.022125	-0.178680
H	2.043325	1.815946	2.251365
H	0.219531	0.602417	2.710329
H	-0.252204	-2.087625	-0.903416
H	3.068383	-0.964220	1.559673
H	-3.684833	-1.853470	1.152912
H	-3.350443	2.109628	-0.453223
H	2.330301	2.596676	-2.598651
H	3.380693	3.665581	1.407066
H	3.545378	4.073038	-1.040183
H	3.127472	-4.385082	-0.687922

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	1.734509
Cl2	C20	1.730565
O3	C6	1.413251
O3	H26	0.965165
N4	C14	1.328742
N4	C22	1.321507
N5	C15	1.325677
N5	C22	1.324599
C6	C8	1.534895
C6	C7	1.524813
C6	C9	1.523398
C7	C10	1.395006
C7	C11	1.388860
C8	C12	1.397003
C8	C13	1.392878
C9	C15	1.389160
C9	C14	1.384733
C10	C16	1.383689
C10	H23	1.082831
C11	C17	1.387711
C11	H24	1.081400
C12	C18	1.386564
C13	C19	1.386738
C13	H25	1.080172
C14	H27	1.082188
C15	H28	1.083771
C16	C20	1.386552
C16	H29	1.081261
C17	C20	1.383113
C17	H30	1.081289
C18	C21	1.384976
C18	H31	1.081405
C19	C21	1.384378
C19	H32	1.081380
C21	H33	1.081391
C22	H34	1.082644

Solvation input


CPCM Dielectric	-0.02768937Eh
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	-1760.23741932	Eh
Nuclear Repulsion	2018.66644231	Eh
Electronic Energy	-3778.90386163	Eh
One Electron Energy	-6424.36129412	Eh
Two Electron Energy	2645.45743249	Eh
Potential Energy	-3515.59643420	Eh
Kinetic Energy	1755.35901488	Eh
Virial Ratio	2.00277915
Dispersion correction	-0.020090987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.00194	-13.85197	0.14997
y	4.45626	-2.24732	2.20894
z	7.22399	-6.49512	0.72887
μ [Debye]			5.92471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23741932	Eh
Final Single Point Energy	-1760.2575103
CPCM Dielectric	-0.02768937	Eh
Nuclear Repulsion	2018.66644231	Eh
Dispersion correction	-0.020090987	Eh

Report data

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