imazalil_CONF8_octanol

Title:	imazalil_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437108
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_CONF8_octanol
Cl	0.713151	0.404163	-2.841252
Cl	3.747452	-2.605441	0.376286
O	-1.110334	1.963742	0.861192
N	-2.389896	-0.610351	0.249471
N	-3.025930	-1.645556	2.087309
C	-0.843439	1.245788	-0.315192
C	-2.106011	0.460365	-0.674584
C	0.339144	0.314906	-0.151231
C	1.085461	-0.137028	-1.234464
C	0.678572	-0.179180	1.104977
C	-2.016017	-1.918518	0.108658
C	-2.983739	-0.500234	1.459458
C	-0.207388	3.014621	1.123930
C	2.134302	-1.031959	-1.090744
C	1.720056	-1.072352	1.283326
C	2.441269	-1.491073	0.177959
C	-2.421779	-2.541341	1.251354
C	-0.485928	4.272606	0.364095
C	-1.550956	4.525042	-0.385002
H	-0.656995	1.932799	-1.149847
H	-2.957360	1.141016	-0.710057
H	-1.998562	0.035413	-1.671227
H	0.118044	0.141883	1.972718
H	-1.513342	-2.282590	-0.772239
H	-3.377198	0.436291	1.823285
H	-0.267367	3.221748	2.196677
H	0.831124	2.708926	0.940733
H	2.698167	-1.360983	-1.952490
H	1.959936	-1.436921	2.272465
H	-2.314040	-3.583179	1.511514
H	0.281721	5.032789	0.475693
H	-1.658776	5.476403	-0.889656
H	-2.354450	3.812979	-0.527472

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	1.735877
Cl2	C16	1.728370
O3	C6	1.403770
O3	C13	1.410209
N4	C11	1.367814
N4	C12	1.352348
N4	C7	1.442533
N5	C17	1.366108
N5	C12	1.306805
C6	H20	1.096993
C6	C7	1.529752
C6	C8	1.513911
C7	H21	1.090568
C7	H22	1.088773
C8	C9	1.390909
C8	C10	1.391902
C9	C14	1.386227
C10	H23	1.081780
C10	C15	1.383566
C11	C17	1.363197
C11	H24	1.077595
C12	H25	1.079008
C13	H27	1.097961
C13	H26	1.094205
C13	C18	1.495814
C14	C16	1.383699
C14	H28	1.081114
C15	H29	1.081133
C15	C16	1.384670
C17	H30	1.079221
C18	H31	1.086102
C18	C19	1.326331
C19	H33	1.083021
C19	H32	1.082307

Solvation input


CPCM Dielectric	-0.02311316Eh
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	-1647.10580282	Eh
Nuclear Repulsion	1688.77273017	Eh
Electronic Energy	-3335.87853299	Eh
One Electron Energy	-5613.69165320	Eh
Two Electron Energy	2277.81312021	Eh
Potential Energy	-3289.69344365	Eh
Kinetic Energy	1642.58764083	Eh
Virial Ratio	2.00275064
Dispersion correction	-0.018821297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.64020	17.39161	0.75141
y	17.41715	-15.84339	1.57376
z	6.67284	-7.91789	-1.24505
μ [Debye]			5.44650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10580282	Eh
Final Single Point Energy	-1647.12462412
CPCM Dielectric	-0.02311316	Eh
Nuclear Repulsion	1688.77273017	Eh
Dispersion correction	-0.018821297	Eh

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