imazalil_CONF56_octanol

Title:	imazalil_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212541
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_CONF56_octanol
Cl	0.561728	0.899599	2.578777
Cl	3.797262	-2.253309	-0.261449
O	-1.066862	2.427057	0.558535
N	-2.484933	-0.886733	0.071708
N	-3.085567	-2.420634	-1.392576
C	-1.160091	1.175378	-0.060201
C	-2.290082	0.422295	0.650046
C	0.129310	0.382932	-0.065960
C	0.936700	0.176070	1.049453
C	0.509537	-0.245649	-1.247272
C	-1.875955	-2.049269	0.455663
C	-3.189404	-1.164363	-1.047944
C	-0.189449	3.339129	-0.076212
C	2.067731	-0.624870	0.998596
C	1.625021	-1.060584	-1.330721
C	2.396332	-1.241813	-0.196408
C	-2.264556	-2.984613	-0.457490
C	-0.676633	3.754406	-1.428220
C	0.028594	3.615531	-2.543477
H	-1.460597	1.289710	-1.111585
H	-2.086902	0.309617	1.714024
H	-3.214884	0.992088	0.552626
H	-0.092777	-0.099050	-2.135413
H	-1.242229	-2.110658	1.324906
H	-3.768641	-0.409193	-1.558243
H	-0.142058	4.204997	0.588594
H	0.827926	2.934524	-0.148302
H	2.676759	-0.767713	1.880515
H	1.882204	-1.541040	-2.264284
H	-1.997147	-4.029737	-0.485920
H	-1.666470	4.201296	-1.468927
H	-0.350451	3.955089	-3.499216
H	1.017491	3.170901	-2.543695

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	1.732896
Cl2	C16	1.729150
O3	C13	1.415851
O3	C6	1.399366
N4	C7	1.444298
N4	C11	1.367394
N4	C12	1.351658
N5	C17	1.366205
N5	C12	1.306817
C6	C7	1.532470
C6	C8	1.513459
C6	H20	1.099447
C7	H22	1.090602
C7	H21	1.089049
C8	C9	1.392414
C8	C10	1.391109
C9	C14	1.386839
C10	C15	1.383975
C10	H23	1.083083
C11	C17	1.363718
C11	H24	1.077479
C12	H25	1.079908
C13	C18	1.495904
C13	H27	1.097248
C13	H26	1.092676
C14	C16	1.384425
C14	H28	1.081249
C15	C16	1.383629
C15	H29	1.080981
C17	H30	1.079166
C18	C19	1.326812
C18	H31	1.086805
C19	H33	1.084257
C19	H32	1.082780

Solvation input


CPCM Dielectric	-0.02340325Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.10258291	Eh
Nuclear Repulsion	1696.35360164	Eh
Electronic Energy	-3343.45618455	Eh
One Electron Energy	-5628.89901099	Eh
Two Electron Energy	2285.44282645	Eh
Potential Energy	-3289.70671336	Eh
Kinetic Energy	1642.60413045	Eh
Virial Ratio	2.00273861
Dispersion correction	-0.019064965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.00035	15.42179	0.42145
y	13.23381	-11.56025	1.67356
z	-11.68780	11.72141	0.03361
μ [Debye]			4.38749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10258291	Eh
Final Single Point Energy	-1647.12164787
CPCM Dielectric	-0.02340325	Eh
Nuclear Repulsion	1696.35360164	Eh
Dispersion correction	-0.019064965	Eh

Report data

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