imazalil_CONF16_octanol

Title:	imazalil_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212573
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_CONF16_octanol
Cl	0.706602	-1.074364	-2.227967
Cl	5.280703	-0.865600	0.540657
O	-1.002970	1.365741	1.006265
N	-2.816749	-0.809942	0.479550
N	-4.913006	-0.261281	0.874551
C	-0.629000	0.290700	0.187735
C	-1.394155	-0.941677	0.668350
C	0.857165	0.007845	0.258395
C	1.545139	-0.609203	-0.781794
C	1.582886	0.327648	1.401795
C	-3.497615	-1.015211	-0.688622
C	-3.711094	-0.348173	1.380805
C	-0.659004	2.634273	0.492838
C	2.901576	-0.884484	-0.711694
C	2.938238	0.065120	1.504352
C	3.587200	-0.537102	0.439355
C	-4.791459	-0.674937	-0.421584
C	-1.610762	3.171963	-0.528942
C	-2.813752	2.695547	-0.820090
H	-0.908317	0.491568	-0.854689
H	-1.049365	-1.826460	0.133774
H	-1.193745	-1.111010	1.727300
H	1.080479	0.802019	2.234583
H	-3.017045	-1.384276	-1.580107
H	-3.428698	-0.101781	2.392914
H	-0.623622	3.318669	1.345962
H	0.355313	2.634583	0.073046
H	3.409714	-1.359546	-1.539422
H	3.476955	0.329687	2.403618
H	-5.637104	-0.712058	-1.090984
H	-1.245813	4.053245	-1.048360
H	-3.426994	3.173224	-1.573074
H	-3.243935	1.832585	-0.328720

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	1.735205
Cl2	C16	1.728041
O3	C13	1.411061
O3	C6	1.401984
N4	C7	1.441101
N4	C11	1.367604
N4	C12	1.351053
N5	C17	1.365962
N5	C12	1.307071
C6	C7	1.528138
C6	C8	1.514492
C6	H20	1.097731
C7	H22	1.090969
C7	H21	1.089721
C8	C10	1.391513
C8	C9	1.391420
C9	C14	1.385863
C10	C15	1.384347
C10	H23	1.082117
C11	C17	1.364232
C11	H24	1.077916
C12	H25	1.079269
C13	C18	1.496325
C13	H27	1.097754
C13	H26	1.094290
C14	C16	1.384077
C14	H28	1.081213
C15	C16	1.384934
C15	H29	1.081153
C17	H30	1.079162
C18	C19	1.326244
C18	H31	1.086113
C19	H32	1.082232
C19	H33	1.082222

Solvation input


CPCM Dielectric	-0.02334326Eh
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	-1647.10734793	Eh
Nuclear Repulsion	1652.98463416	Eh
Electronic Energy	-3300.09198209	Eh
One Electron Energy	-5541.94379575	Eh
Two Electron Energy	2241.85181365	Eh
Potential Energy	-3289.68938469	Eh
Kinetic Energy	1642.58203676	Eh
Virial Ratio	2.00275500
Dispersion correction	-0.018201704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.73065	24.78081	2.05016
y	12.18371	-12.04034	0.14337
z	4.22392	-4.31711	-0.09319
μ [Debye]			5.22919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10734793	Eh
Final Single Point Energy	-1647.12554964
CPCM Dielectric	-0.02334326	Eh
Nuclear Repulsion	1652.98463416	Eh
Dispersion correction	-0.018201704	Eh

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