imazalil_CONF9_water

Title:	imazalil_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212448
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_CONF9_water
Cl	0.906237	0.325079	-2.784512
Cl	3.719886	-2.511018	0.770813
O	-1.231087	1.984583	0.687266
N	-2.422414	-0.641524	0.124734
N	-2.326984	-2.583032	1.170271
C	-0.871124	1.209884	-0.428297
C	-2.087558	0.379307	-0.837353
C	0.310570	0.311810	-0.134156
C	1.154337	-0.155723	-1.135977
C	0.549233	-0.138785	1.161165
C	-3.056574	-0.467060	1.324875
C	-1.987788	-1.921155	0.095988
C	-0.355313	3.058614	0.954692
C	2.205990	-1.020504	-0.876163
C	1.588160	-1.004307	1.454253
C	2.411468	-1.435282	0.427700
C	-2.995621	-1.677582	1.948382
C	-0.573640	4.260327	0.091421
C	-1.574996	4.451093	-0.757486
H	-0.637345	1.856330	-1.282587
H	-2.946387	1.034152	-0.985267
H	-1.889333	-0.103507	-1.793562
H	-0.092555	0.191719	1.966990
H	-3.502319	0.468875	1.615059
H	-1.444087	-2.322071	-0.746001
H	-0.505515	3.335795	2.001878
H	0.694831	2.748618	0.879007
H	2.848779	-1.359914	-1.676133
H	1.748186	-1.336864	2.470077
H	-3.402916	-1.945241	2.910552
H	0.179987	5.032213	0.213453
H	-1.645553	5.363922	-1.333859
H	-2.359715	3.721839	-0.916622

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	1.735048
Cl2	C16	1.728263
O3	C13	1.411396
O3	C6	1.405067
N4	C7	1.442164
N4	C11	1.368552
N4	C12	1.351733
N5	C17	1.368346
N5	C12	1.306606
C6	C7	1.528691
C6	C8	1.513095
C6	H20	1.096520
C7	H21	1.090086
C7	H22	1.089375
C8	C10	1.392068
C8	C9	1.390746
C9	C14	1.386118
C10	C15	1.383618
C10	H23	1.081887
C11	C17	1.363026
C11	H24	1.076508
C12	H25	1.079486
C13	C18	1.495666
C13	H27	1.097556
C13	H26	1.093613
C14	C16	1.383590
C14	H28	1.080893
C15	C16	1.384697
C15	H29	1.080787
C17	H30	1.078565
C18	C19	1.326555
C18	H31	1.085658
C19	H33	1.083014
C19	H32	1.081869

Solvation input


CPCM Dielectric	-0.02607737Eh
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	-1647.09649816	Eh
Nuclear Repulsion	1693.32814389	Eh
Electronic Energy	-3340.42464205	Eh
One Electron Energy	-5622.99282564	Eh
Two Electron Energy	2282.56818359	Eh
Potential Energy	-3289.69357410	Eh
Kinetic Energy	1642.59707594	Eh
Virial Ratio	2.00273921
Dispersion correction	-0.018976044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.45174	18.60894	0.15719
y	18.73458	-16.37105	2.36353
z	5.81659	-6.44713	-0.63054
μ [Debye]			6.23055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09649816	Eh
Final Single Point Energy	-1647.1154742
CPCM Dielectric	-0.02607737	Eh
Nuclear Repulsion	1693.32814389	Eh
Dispersion correction	-0.018976044	Eh

Report data

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