imazalil_CONF30_octanol

Title:	imazalil_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437129
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_CONF30_octanol
Cl	0.383916	0.344546	-2.906815
Cl	3.818052	-2.458554	0.085875
O	-1.077379	1.918654	0.941482
N	-2.403315	-0.663651	0.384234
N	-2.887800	-1.701334	2.266709
C	-0.941191	1.223782	-0.273360
C	-2.209742	0.409267	-0.559584
C	0.270427	0.329903	-0.191600
C	0.920990	-0.138157	-1.328716
C	0.750613	-0.106790	1.039977
C	-1.987075	-1.957688	0.233352
C	-2.926171	-0.562320	1.626559
C	-1.595268	3.220965	0.816561
C	2.010230	-0.993029	-1.262015
C	1.833463	-0.962703	1.140546
C	2.456221	-1.398182	-0.016664
C	-2.299871	-2.582341	1.404036
C	-0.574384	4.243135	0.429830
C	0.731136	4.039350	0.313956
H	-0.818976	1.925050	-1.107576
H	-3.078976	1.068356	-0.536430
H	-2.168393	-0.013238	-1.562715
H	0.275534	0.228985	1.950769
H	-1.524837	-2.312328	-0.673036
H	-3.335335	0.362734	2.002219
H	-2.432551	3.259323	0.105968
H	-2.023423	3.486951	1.788163
H	2.499737	-1.330226	-2.164880
H	2.182690	-1.282334	2.112497
H	-2.135493	-3.616241	1.665893
H	-0.981482	5.233248	0.247008
H	1.395171	4.846197	0.031898
H	1.194437	3.076305	0.490946

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	1.735467
Cl2	C16	1.729013
O3	C6	1.406142
O3	C13	1.407064
N4	C11	1.367682
N4	C12	1.351672
N4	C7	1.442018
N5	C17	1.366030
N5	C12	1.307141
C6	C8	1.507887
C6	H20	1.096645
C6	C7	1.534464
C7	H21	1.091101
C7	H22	1.089262
C8	C9	1.391167
C8	C10	1.392143
C9	C14	1.386254
C10	H23	1.080734
C10	C15	1.383931
C11	C17	1.363281
C11	H24	1.077484
C12	H25	1.079009
C13	H27	1.094566
C13	H26	1.098843
C13	C18	1.495525
C14	C16	1.383458
C14	H28	1.080964
C15	H29	1.081116
C15	C16	1.384415
C17	H30	1.079138
C18	C19	1.326400
C18	H31	1.086037
C19	H32	1.082359
C19	H33	1.083249

Solvation input


CPCM Dielectric	-0.02486128Eh
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	-1647.10480153	Eh
Nuclear Repulsion	1692.34100938	Eh
Electronic Energy	-3339.44581091	Eh
One Electron Energy	-5620.98310329	Eh
Two Electron Energy	2281.53729238	Eh
Potential Energy	-3289.69748097	Eh
Kinetic Energy	1642.59267944	Eh
Virial Ratio	2.00274695
Dispersion correction	-0.018986210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.09433	15.76407	-0.33026
y	17.04183	-15.22297	1.81885
z	7.99945	-9.53367	-1.53422
μ [Debye]			6.10621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10480153	Eh
Final Single Point Energy	-1647.12378774
CPCM Dielectric	-0.02486128	Eh
Nuclear Repulsion	1692.34100938	Eh
Dispersion correction	-0.018986210	Eh

Report data

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