imazalil_CONF23_octanol

Title:	imazalil_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212565
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_CONF23_octanol
Cl	0.592121	-0.344705	-3.102369
Cl	3.791838	-2.333774	0.694977
O	-1.237778	2.040828	0.119155
N	-2.411857	-0.638003	0.288413
N	-2.271153	-2.330667	1.693441
C	-0.969444	1.041978	-0.824824
C	-2.201190	0.137713	-0.908304
C	0.257513	0.231021	-0.467930
C	1.008125	-0.449400	-1.420464
C	0.633882	0.081536	0.864049
C	-2.909472	-0.192860	1.482176
C	-2.034267	-1.922797	0.476010
C	-0.345996	3.140339	0.069739
C	2.095640	-1.239602	-1.081300
C	1.713568	-0.699157	1.236585
C	2.437707	-1.354186	0.254465
C	-2.817403	-1.254664	2.333725
C	-0.709903	4.089458	1.160764
C	-0.880541	5.392180	0.981628
H	-0.841913	1.488075	-1.820345
H	-3.083357	0.745759	-1.110437
H	-2.088372	-0.549982	-1.745684
H	0.068714	0.587358	1.635935
H	-3.284799	0.807156	1.616915
H	-1.601976	-2.512158	-0.319000
H	0.690910	2.806006	0.210006
H	-0.393527	3.634463	-0.909317
H	2.660683	-1.754167	-1.846019
H	1.980111	-0.795953	2.279885
H	-3.121371	-1.300684	3.368276
H	-0.794656	3.663737	2.156363
H	-1.099751	6.051733	1.811502
H	-0.800211	5.853428	0.004041

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	1.735749
Cl2	C16	1.728385
O3	C13	1.416560
O3	C6	1.400286
N4	C7	1.441613
N4	C11	1.367788
N4	C12	1.352207
N5	C17	1.366066
N5	C12	1.305608
C6	C7	1.530314
C6	C8	1.513423
C6	H20	1.098330
C7	H21	1.090319
C7	H22	1.089430
C8	C10	1.392181
C8	C9	1.390580
C9	C14	1.386413
C10	C15	1.383469
C10	H23	1.082164
C11	C17	1.364199
C11	H24	1.076595
C12	H25	1.079936
C13	C18	1.491171
C13	H26	1.098466
C13	H27	1.097711
C14	C16	1.383621
C14	H28	1.081132
C15	C16	1.384919
C15	H29	1.081152
C17	H30	1.079264
C18	C19	1.326006
C18	H31	1.086112
C19	H33	1.083918
C19	H32	1.082476

Solvation input


CPCM Dielectric	-0.02343184Eh
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	-1647.10657554	Eh
Nuclear Repulsion	1674.86092452	Eh
Electronic Energy	-3321.96750006	Eh
One Electron Energy	-5585.96099050	Eh
Two Electron Energy	2263.99349044	Eh
Potential Energy	-3289.70163911	Eh
Kinetic Energy	1642.59506358	Eh
Virial Ratio	2.00274658
Dispersion correction	-0.018119513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.96709	16.97545	0.00837
y	21.20851	-19.09037	2.11814
z	8.26000	-9.46471	-1.20471
μ [Debye]			6.19380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10657554	Eh
Final Single Point Energy	-1647.12469505
CPCM Dielectric	-0.02343184	Eh
Nuclear Repulsion	1674.86092452	Eh
Dispersion correction	-0.018119513	Eh

Report data

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