imazalil_CONF40_octanol

Title:	imazalil_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212551
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_CONF40_octanol
Cl	0.542606	0.218947	-2.880510
Cl	3.807430	-2.384189	0.460800
O	-1.167772	1.978787	0.774282
N	-2.419658	-0.674461	0.292583
N	-2.288579	-2.646589	1.269306
C	-0.957914	1.208540	-0.383552
C	-2.197021	0.355275	-0.690875
C	0.255361	0.336506	-0.179810
C	0.983823	-0.175574	-1.249113
C	0.658530	-0.034225	1.100377
C	-2.931442	-0.518290	1.551217
C	-2.039503	-1.967556	0.182208
C	-1.665941	3.273164	0.532491
C	2.077090	-1.008730	-1.070423
C	1.742022	-0.869116	1.311539
C	2.445552	-1.347556	0.219377
C	-2.845860	-1.748955	2.134829
C	-0.612659	4.264146	0.149518
C	0.696037	4.047924	0.137316
H	-0.796026	1.857429	-1.252306
H	-3.078535	0.995184	-0.753011
H	-2.086694	-0.120186	-1.665012
H	0.117273	0.335419	1.959952
H	-3.315940	0.421593	1.909169
H	-1.595654	-2.356122	-0.722390
H	-2.452196	3.267423	-0.234455
H	-2.155923	3.603146	1.453421
H	2.628403	-1.381663	-1.922255
H	2.030205	-1.139919	2.317777
H	-3.162146	-2.034473	3.126440
H	-0.998996	5.240668	-0.127999
H	1.383828	4.831887	-0.151672
H	1.138166	3.098023	0.411570

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	1.735447
Cl2	C16	1.728469
O3	C13	1.407852
O3	C6	1.406378
N4	C7	1.441219
N4	C11	1.367652
N4	C12	1.352330
N5	C17	1.365811
N5	C12	1.305721
C6	C7	1.535544
C6	C8	1.507976
C6	H20	1.096357
C7	H21	1.091060
C7	H22	1.089577
C8	C10	1.392431
C8	C9	1.391507
C9	C14	1.386114
C10	C15	1.384047
C10	H23	1.080956
C11	C17	1.364721
C11	H24	1.076730
C12	H25	1.079946
C13	C18	1.496034
C13	H26	1.098379
C13	H27	1.094113
C14	C16	1.383529
C14	H28	1.081038
C15	C16	1.384441
C15	H29	1.081156
C17	H30	1.079282
C18	C19	1.326494
C18	H31	1.086217
C19	H33	1.083054
C19	H32	1.082205

Solvation input


CPCM Dielectric	-0.02513371Eh
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	-1647.10489753	Eh
Nuclear Repulsion	1693.93436683	Eh
Electronic Energy	-3341.03926436	Eh
One Electron Energy	-5624.35411001	Eh
Two Electron Energy	2283.31484564	Eh
Potential Energy	-3289.69231130	Eh
Kinetic Energy	1642.58741377	Eh
Virial Ratio	2.00275022
Dispersion correction	-0.019014917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.61788	16.77653	-0.84134
y	18.68520	-16.13282	2.55238
z	7.42409	-8.32241	-0.89832
μ [Debye]			7.20252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10489753	Eh
Final Single Point Energy	-1647.12391245
CPCM Dielectric	-0.02513371	Eh
Nuclear Repulsion	1693.93436683	Eh
Dispersion correction	-0.019014917	Eh

Report data

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