imazalil_CONF12_water

Title:	imazalil_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212509
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_CONF12_water
Cl	-0.199676	-0.498021	-2.102521
Cl	4.038213	-2.245148	0.639441
O	-0.558583	2.579352	0.959670
N	-2.328696	-0.584589	0.600124
N	-3.275289	-2.061098	-0.737857
C	-0.800426	1.338085	0.340892
C	-1.952130	0.704471	1.126857
C	0.426652	0.454051	0.366650
C	0.765550	-0.411348	-0.667570
C	1.241204	0.449687	1.496245
C	-1.760250	-1.794617	0.893889
C	-3.214069	-0.801366	-0.397027
C	0.232484	3.463503	0.195511
C	1.873987	-1.242685	-0.599857
C	2.350300	-0.370659	1.597771
C	2.656718	-1.211250	0.539713
C	-2.361546	-2.690580	0.062103
C	-0.513976	4.179372	-0.884485
C	-1.827655	4.176215	-1.069545
H	-1.128412	1.484298	-0.694782
H	-1.675597	0.590731	2.175634
H	-2.822172	1.360474	1.087385
H	1.006799	1.106802	2.323459
H	-1.011074	-1.911881	1.658969
H	-3.800968	-0.001741	-0.822838
H	0.647613	4.197043	0.892346
H	1.097737	2.948720	-0.241866
H	2.116134	-1.902095	-1.421477
H	2.963279	-0.351169	2.487658
H	-2.189016	-3.753570	0.005081
H	0.119259	4.757543	-1.550449
H	-2.274026	4.735756	-1.880701
H	-2.511388	3.626458	-0.433961

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	1.731548
Cl2	C16	1.728415
O3	C13	1.411187
O3	C6	1.407877
N4	C7	1.442541
N4	C11	1.368794
N4	C12	1.350995
N5	C17	1.367885
N5	C12	1.306460
C6	C7	1.531545
C6	C8	1.512581
C6	H20	1.096163
C7	H21	1.090569
C7	H22	1.090354
C8	C10	1.392659
C8	C9	1.390460
C9	C14	1.387205
C10	C15	1.383246
C10	H23	1.082141
C11	C17	1.362415
C11	H24	1.077201
C12	H25	1.079428
C13	C18	1.495347
C13	H27	1.097708
C13	H26	1.093614
C14	C16	1.382851
C14	H28	1.080979
C15	C16	1.385631
C15	H29	1.080751
C17	H30	1.078409
C18	C19	1.326654
C18	H31	1.085715
C19	H33	1.083370
C19	H32	1.081807

Solvation input


CPCM Dielectric	-0.02849062Eh
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	-1647.09583990	Eh
Nuclear Repulsion	1702.01006776	Eh
Electronic Energy	-3349.10590766	Eh
One Electron Energy	-5640.35859385	Eh
Two Electron Energy	2291.25268619	Eh
Potential Energy	-3289.69337764	Eh
Kinetic Energy	1642.59753774	Eh
Virial Ratio	2.00273853
Dispersion correction	-0.019179548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.22633	15.34485	1.11852
y	19.58544	-17.60225	1.98318
z	5.29726	-4.01529	1.28197
μ [Debye]			6.64161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.0958399	Eh
Final Single Point Energy	-1647.11501945
CPCM Dielectric	-0.02849062	Eh
Nuclear Repulsion	1702.01006776	Eh
Dispersion correction	-0.019179548	Eh

Report data

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