imazalil_CONF70_octanol

Title:	imazalil_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437109
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_CONF70_octanol
Cl	0.658851	-1.468850	-2.080937
Cl	5.300255	-1.038153	0.545243
O	-0.901692	1.394967	0.886289
N	-2.817023	-0.690074	0.490811
N	-4.858135	0.095075	0.751827
C	-0.579355	0.247323	0.153925
C	-1.409259	-0.900995	0.723368
C	0.896830	-0.075631	0.236504
C	1.542434	-0.848656	-0.724229
C	1.660659	0.379375	1.306619
C	-3.494526	-0.981637	-0.661691
C	-3.677339	-0.031950	1.297001
C	-0.802831	2.611362	0.163036
C	2.892268	-1.152945	-0.645126
C	3.009980	0.090531	1.417249
C	3.615110	-0.673621	0.433547
C	-4.754704	-0.493509	-0.476902
C	-2.071097	2.916833	-0.569510
C	-2.675748	4.096885	-0.535619
H	-0.853321	0.371267	-0.902597
H	-1.116598	-1.850016	0.275227
H	-1.234580	-0.989618	1.796786
H	1.192688	0.982353	2.073213
H	-3.038018	-1.513396	-1.480923
H	-3.388304	0.321981	2.274758
H	-0.581115	3.398969	0.886340
H	0.043444	2.578541	-0.535001
H	3.368270	-1.749278	-1.411352
H	3.578102	0.460319	2.259538
H	-5.591196	-0.544567	-1.157335
H	-2.492863	2.117993	-1.175365
H	-3.577614	4.287345	-1.103108
H	-2.290372	4.920326	0.055646

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	1.733787
Cl2	C16	1.727736
O3	C6	1.399051
O3	C13	1.418621
N4	C12	1.350264
N4	C7	1.442349
N4	C11	1.368313
N5	C12	1.306763
N5	C17	1.366347
C6	H20	1.098480
C6	C8	1.513354
C6	C7	1.526971
C7	H21	1.089551
C7	H22	1.091143
C8	C9	1.391898
C8	C10	1.391262
C9	C14	1.385966
C10	H23	1.081779
C10	C15	1.384318
C11	H24	1.078104
C11	C17	1.363988
C12	H25	1.079267
C13	H26	1.092086
C13	H27	1.097504
C13	C18	1.496140
C14	H28	1.081339
C14	C16	1.384120
C15	C16	1.384839
C15	H29	1.081183
C17	H30	1.079498
C18	C19	1.326376
C18	H31	1.087700
C19	H33	1.084511
C19	H32	1.082442

Solvation input


CPCM Dielectric	-0.02389347Eh
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	-1647.10589192	Eh
Nuclear Repulsion	1637.46925007	Eh
Electronic Energy	-3284.57514198	Eh
One Electron Energy	-5510.87199904	Eh
Two Electron Energy	2226.29685706	Eh
Potential Energy	-3289.69447088	Eh
Kinetic Energy	1642.58857896	Eh
Virial Ratio	2.00275012
Dispersion correction	-0.017365169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.15285	24.96582	1.81297
y	15.37464	-15.41018	-0.03555
z	3.66531	-3.83877	-0.17346
μ [Debye]			4.63013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10589192	Eh
Final Single Point Energy	-1647.12325708
CPCM Dielectric	-0.02389347	Eh
Nuclear Repulsion	1637.46925007	Eh
Dispersion correction	-0.017365169	Eh

Report data

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