imazalil_CONF68_water

Title:	imazalil_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212461
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF68_water
Cl	0.539738	-2.002853	-1.790627
Cl	5.196328	-0.628309	0.464222
O	-1.157591	1.435164	0.387152
N	-2.909199	-0.854172	0.628260
N	-4.837581	-1.354513	-0.320936
C	-0.763723	0.159316	-0.033613
C	-1.481731	-0.857068	0.849189
C	0.734086	-0.038931	0.072520
C	1.410889	-0.995056	-0.677579
C	1.485207	0.722071	0.962177
C	-3.827073	0.027454	1.129831
C	-3.565878	-1.648702	-0.244269
C	-0.969342	2.449604	-0.584380
C	2.778724	-1.189733	-0.571407
C	2.853139	0.552628	1.094372
C	3.487967	-0.403855	0.320414
C	-5.010154	-0.304198	0.539286
C	-1.496043	3.730731	-0.033411
C	-0.811183	4.866624	-0.028957
H	-1.074976	-0.006101	-1.075301
H	-1.111756	-1.860941	0.644067
H	-1.278045	-0.649429	1.900133
H	0.996297	1.473435	1.567185
H	-3.571773	0.782079	1.853085
H	-3.064698	-2.435394	-0.787087
H	0.088367	2.557427	-0.854168
H	-1.513097	2.184610	-1.501679
H	3.276453	-1.936991	-1.173119
H	3.409648	1.161878	1.792144
H	-5.972830	0.156738	0.692418
H	-2.512975	3.711274	0.347262
H	-1.246523	5.785387	0.341049
H	0.203444	4.925829	-0.405202

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	1.735925
Cl2	C16	1.729034
O3	C13	1.417181
O3	C6	1.399987
N4	C7	1.444466
N4	C11	1.367966
N4	C12	1.350486
N5	C17	1.368548
N5	C12	1.307537
C6	C7	1.525749
C6	C8	1.514595
C6	H20	1.099707
C7	H22	1.090452
C7	H21	1.089366
C8	C9	1.391002
C8	C10	1.390970
C9	C14	1.385693
C10	C15	1.384711
C10	H23	1.081488
C11	C17	1.363238
C11	H24	1.075980
C12	H25	1.079221
C13	C18	1.490727
C13	H27	1.098785
C13	H26	1.096886
C14	C16	1.384187
C14	H28	1.080827
C15	C16	1.384513
C15	H29	1.080636
C17	H30	1.078265
C18	C19	1.326388
C18	H31	1.086021
C19	H33	1.083759
C19	H32	1.081920

Solvation input


CPCM Dielectric	-0.02694461Eh
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	-1647.09789636	Eh
Nuclear Repulsion	1624.17355278	Eh
Electronic Energy	-3271.27144914	Eh
One Electron Energy	-5484.09249681	Eh
Two Electron Energy	2212.82104767	Eh
Potential Energy	-3289.68873518	Eh
Kinetic Energy	1642.59083882	Eh
Virial Ratio	2.00274387
Dispersion correction	-0.016422852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.32895	22.10486	1.77591
y	18.42300	-17.37805	1.04495
z	4.90780	-4.26312	0.64469
μ [Debye]			5.48782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09789636	Eh
Final Single Point Energy	-1647.11431921
CPCM Dielectric	-0.02694461	Eh
Nuclear Repulsion	1624.17355278	Eh
Dispersion correction	-0.016422852	Eh

Report data

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