imazalil_CONF16_water

Title:	imazalil_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437099
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF16_water
Cl	0.663330	-1.098842	-2.201762
Cl	5.275509	-0.870101	0.500607
O	-1.005150	1.370236	1.030010
N	-2.815558	-0.825787	0.484986
N	-4.913135	-0.239525	0.830915
C	-0.634884	0.292175	0.210081
C	-1.392717	-0.940737	0.693885
C	0.851511	0.010801	0.268401
C	1.524111	-0.619322	-0.773778
C	1.592904	0.342125	1.398117
C	-3.471640	-1.017053	-0.700320
C	-3.720388	-0.340188	1.360657
C	-0.662000	2.637528	0.509566
C	2.880542	-0.897441	-0.719679
C	2.949430	0.078557	1.484730
C	3.581725	-0.537820	0.417986
C	-4.765074	-0.658244	-0.463046
C	-1.614121	3.165975	-0.515948
C	-2.812920	2.678128	-0.806407
H	-0.921082	0.492439	-0.830603
H	-1.035623	-1.827890	0.172145
H	-1.205764	-1.099681	1.756486
H	1.105117	0.825272	2.234071
H	-2.976062	-1.394262	-1.579863
H	-3.459542	-0.097338	2.378905
H	-0.628833	3.326649	1.358301
H	0.352430	2.636606	0.090975
H	3.376065	-1.383942	-1.548159
H	3.499925	0.353311	2.373353
H	-5.593613	-0.685985	-1.152875
H	-1.254308	4.047028	-1.038439
H	-3.431153	3.142444	-1.563125
H	-3.231230	1.812230	-0.310418

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	1.734941
Cl2	C16	1.728045
O3	C6	1.404135
O3	C13	1.412318
N4	C12	1.349564
N4	C7	1.442681
N4	C11	1.368202
N5	C12	1.308971
N5	C17	1.368058
C6	H20	1.097742
C6	C8	1.513916
C6	C7	1.525926
C7	H21	1.089389
C7	H22	1.090567
C8	C9	1.391252
C8	C10	1.391293
C9	C14	1.385706
C10	H23	1.081751
C10	C15	1.384606
C11	H24	1.077720
C11	C17	1.363090
C12	H25	1.078817
C13	H26	1.093773
C13	H27	1.097400
C13	C18	1.495817
C14	H28	1.081021
C14	C16	1.383932
C15	C16	1.384796
C15	H29	1.080826
C17	H30	1.078476
C18	C19	1.326454
C18	H31	1.085687
C19	H32	1.081861
C19	H33	1.082020

Solvation input


CPCM Dielectric	-0.02719311Eh
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	-1647.09847949	Eh
Nuclear Repulsion	1655.14315821	Eh
Electronic Energy	-3302.24163770	Eh
One Electron Energy	-5546.26795885	Eh
Two Electron Energy	2244.02632115	Eh
Potential Energy	-3289.68599533	Eh
Kinetic Energy	1642.58751584	Eh
Virial Ratio	2.00274625
Dispersion correction	-0.018271889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.56104	24.71541	2.15437
y	12.25412	-12.12361	0.13050
z	4.31301	-4.37879	-0.06578
μ [Debye]			5.48855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09847949	Eh
Final Single Point Energy	-1647.11675138
CPCM Dielectric	-0.02719311	Eh
Nuclear Repulsion	1655.14315821	Eh
Dispersion correction	-0.018271889	Eh

Report data

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