imazalil_CONF59_water

Title:	imazalil_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212466
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_CONF59_water
Cl	0.644823	-1.243678	-2.169225
Cl	5.205662	-0.558605	0.540774
O	-1.171609	1.309915	0.908796
N	-2.879107	-0.979928	0.547893
N	-4.847884	-0.871754	-0.442686
C	-0.759328	0.203510	0.143925
C	-1.442663	-1.063660	0.667202
C	0.736982	0.026599	0.229373
C	1.456972	-0.627455	-0.765528
C	1.446798	0.481071	1.336764
C	-3.748967	-0.467814	1.470387
C	-3.585884	-1.184325	-0.585263
C	-2.053185	2.199593	0.259272
C	2.828131	-0.813379	-0.687529
C	2.815912	0.307205	1.447197
C	3.495350	-0.337639	0.427365
C	-4.958509	-0.417543	0.843317
C	-1.394105	3.147896	-0.688804
C	-0.090836	3.297571	-0.886042
H	-1.040675	0.343320	-0.906566
H	-1.096517	-1.938406	0.116443
H	-1.187164	-1.221438	1.714798
H	0.925817	0.991497	2.134598
H	-3.441499	-0.204131	2.468121
H	-3.132214	-1.583040	-1.480034
H	-2.849829	1.662035	-0.271637
H	-2.557129	2.768527	1.045941
H	3.360457	-1.318704	-1.480997
H	3.340745	0.673047	2.318280
H	-5.899936	-0.086597	1.252016
H	-2.092899	3.763302	-1.247486
H	0.279391	4.019679	-1.601878
H	0.656976	2.720758	-0.357179

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	1.734844
Cl2	C16	1.728252
O3	C13	1.410881
O3	C6	1.406817
N4	C7	1.443820
N4	C11	1.367447
N4	C12	1.351057
N5	C17	1.368338
N5	C12	1.307927
C6	C7	1.531824
C6	C8	1.509153
C6	H20	1.096464
C7	H21	1.090107
C7	H22	1.089785
C8	C10	1.391653
C8	C9	1.391402
C9	C14	1.385904
C10	C15	1.384521
C10	H23	1.080969
C11	C17	1.363355
C11	H24	1.076819
C12	H25	1.079539
C13	C18	1.494160
C13	H26	1.097941
C13	H27	1.093843
C14	C16	1.383654
C14	H28	1.080887
C15	C16	1.384744
C15	H29	1.080775
C17	H30	1.078353
C18	C19	1.326580
C18	H31	1.085893
C19	H33	1.082420
C19	H32	1.082095

Solvation input


CPCM Dielectric	-0.02557785Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.09586392	Eh
Nuclear Repulsion	1657.13279769	Eh
Electronic Energy	-3304.22866162	Eh
One Electron Energy	-5550.18835682	Eh
Two Electron Energy	2245.95969520	Eh
Potential Energy	-3289.68543500	Eh
Kinetic Energy	1642.58957107	Eh
Virial Ratio	2.00274341
Dispersion correction	-0.018292605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.82377	22.93156	1.10779
y	12.40316	-12.07975	0.32341
z	5.65438	-4.72884	0.92554
μ [Debye]			3.76015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09586392	Eh
Final Single Point Energy	-1647.11415653
CPCM Dielectric	-0.02557785	Eh
Nuclear Repulsion	1657.13279769	Eh
Dispersion correction	-0.018292605	Eh

Report data

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