imazalil_CONF15_octanol

Title:	imazalil_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212574
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_CONF15_octanol
Cl	0.488690	-0.884142	-2.304690
Cl	5.153188	-0.392516	0.270706
O	-1.288859	1.154949	1.134632
N	-2.908011	-1.170983	0.645675
N	-5.021453	-0.792592	1.137543
C	-0.854365	0.137653	0.274440
C	-1.469902	-1.176133	0.756933
C	0.652131	0.008814	0.254410
C	1.345912	-0.448962	-0.860323
C	1.398610	0.317509	1.387158
C	-3.634971	-1.547364	-0.450495
C	-3.788543	-0.717569	1.564326
C	-1.484187	2.409031	0.498906
C	2.726075	-0.575530	-0.873774
C	2.777286	0.194469	1.410276
C	3.430312	-0.246465	0.271231
C	-4.937727	-1.309058	-0.124430
C	-0.218526	3.008673	-0.028224
C	-0.002173	3.245687	-1.315384
H	-1.215039	0.328287	-0.744453
H	-1.079386	-2.008334	0.171654
H	-1.193711	-1.359528	1.796260
H	0.894825	0.674725	2.275422
H	-3.173542	-1.950121	-1.337517
H	-3.472736	-0.354609	2.530229
H	-2.220005	2.312865	-0.309336
H	-1.920591	3.056425	1.262590
H	3.237879	-0.922329	-1.760834
H	3.331288	0.444218	2.304604
H	-5.814498	-1.490244	-0.727209
H	0.545929	3.254505	0.702673
H	0.922452	3.688771	-1.663165
H	-0.738599	3.005395	-2.074000

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	1.735053
Cl2	C16	1.729055
O3	C13	1.419515
O3	C6	1.401287
N4	C7	1.442415
N4	C11	1.368109
N4	C12	1.350867
N5	C17	1.366134
N5	C12	1.306843
C6	C7	1.528960
C6	C8	1.512128
C6	H20	1.097529
C7	H22	1.090924
C7	H21	1.089776
C8	C10	1.391273
C8	C9	1.390511
C9	C14	1.386020
C10	C15	1.384349
C10	H23	1.081857
C11	C17	1.363921
C11	H24	1.077932
C12	H25	1.079093
C13	C18	1.496441
C13	H26	1.097238
C13	H27	1.092145
C14	C16	1.383933
C14	H28	1.081244
C15	C16	1.385023
C15	H29	1.081256
C17	H30	1.079305
C18	C19	1.326561
C18	H31	1.085834
C19	H33	1.084233
C19	H32	1.082685

Solvation input


CPCM Dielectric	-0.02327704Eh
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	-1647.10670214	Eh
Nuclear Repulsion	1655.29902188	Eh
Electronic Energy	-3302.40572402	Eh
One Electron Energy	-5546.58994342	Eh
Two Electron Energy	2244.18421940	Eh
Potential Energy	-3289.70043020	Eh
Kinetic Energy	1642.59372806	Eh
Virial Ratio	2.00274747
Dispersion correction	-0.017972195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06268	20.77863	1.71595
y	10.07091	-9.81434	0.25657
z	4.79814	-5.09347	-0.29533
μ [Debye]			4.47353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10670214	Eh
Final Single Point Energy	-1647.12467433
CPCM Dielectric	-0.02327704	Eh
Nuclear Repulsion	1655.29902188	Eh
Dispersion correction	-0.017972195	Eh

Report data

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