imazalil_CONF5_water

Title:	imazalil_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437080
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF5_water
Cl	0.456279	0.561855	-2.828056
Cl	3.756572	-2.361605	0.198794
O	-1.367239	1.878081	0.955384
N	-2.483177	-0.779107	0.345833
N	-2.859906	-1.855196	2.234267
C	-1.095281	1.191397	-0.239528
C	-2.312045	0.325934	-0.566550
C	0.152511	0.343082	-0.137646
C	0.902504	-0.013495	-1.252809
C	0.551903	-0.177842	1.089807
C	-1.993586	-2.045706	0.176949
C	-2.973518	-0.714594	1.603792
C	-0.485210	2.958401	1.229840
C	2.011940	-0.840367	-1.168065
C	1.653283	-1.006279	1.210006
C	2.375977	-1.328797	0.073884
C	-2.242901	-2.695073	1.347976
C	-0.586133	4.054331	0.216455
C	0.447154	4.496349	-0.488824
H	-0.990771	1.899991	-1.069654
H	-3.208445	0.945607	-0.558454
H	-2.212524	-0.074046	-1.573739
H	-0.011965	0.066788	1.980371
H	-1.531048	-2.366707	-0.741807
H	-3.427036	0.179699	2.001293
H	-0.781276	3.328957	2.213033
H	0.552997	2.616702	1.312699
H	2.576846	-1.095079	-2.053691
H	1.939140	-1.394442	2.177341
H	-2.014905	-3.719818	1.596031
H	-1.567813	4.498175	0.078262
H	0.345065	5.306796	-1.199079
H	1.436685	4.066877	-0.380646

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	C9	1.735381
Cl2	C16	1.728681
O3	C6	1.404746
O3	C13	1.421405
N4	C11	1.368391
N4	C12	1.351687
N4	C7	1.443206
N5	C17	1.368064
N5	C12	1.308197
C6	C7	1.528556
C6	H20	1.096420
C6	C8	1.512284
C7	H21	1.089767
C7	H22	1.088264
C8	C9	1.390405
C8	C10	1.391947
C9	C14	1.386271
C10	H23	1.082079
C10	C15	1.383399
C11	C17	1.362035
C11	H24	1.077541
C12	H25	1.078631
C13	C18	1.496061
C13	H27	1.096128
C13	H26	1.091620
C14	C16	1.383302
C14	H28	1.080893
C15	H29	1.080797
C15	C16	1.384586
C17	H30	1.078710
C18	C19	1.326831
C18	H31	1.086182
C19	H33	1.084122
C19	H32	1.082455

Solvation input


CPCM Dielectric	-0.02597470Eh
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	-1647.09729969	Eh
Nuclear Repulsion	1696.52998604	Eh
Electronic Energy	-3343.62728574	Eh
One Electron Energy	-5629.36047959	Eh
Two Electron Energy	2285.73319385	Eh
Potential Energy	-3289.70087832	Eh
Kinetic Energy	1642.60357863	Eh
Virial Ratio	2.00273573
Dispersion correction	-0.019094690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.06750	14.48582	0.41832
y	15.86557	-14.12783	1.73774
z	7.13373	-8.57678	-1.44305
μ [Debye]			5.83902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09729969	Eh
Final Single Point Energy	-1647.11639438
CPCM Dielectric	-0.0259747	Eh
Nuclear Repulsion	1696.52998604	Eh
Dispersion correction	-0.019094690	Eh

Report data

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