imazalil_CONF80_water

Title:	imazalil_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212454
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_CONF80_water
Cl	0.527059	-2.082947	-1.687705
Cl	5.220547	-0.632264	0.436659
O	-1.099253	1.526983	0.246294
N	-2.879780	-0.753868	0.592675
N	-4.782308	-1.390027	-0.326009
C	-0.724775	0.223625	-0.096105
C	-1.459405	-0.719799	0.851767
C	0.768976	0.009103	0.022610
C	1.423692	-1.012390	-0.657961
C	1.537820	0.819464	0.851365
C	-3.810989	0.184948	0.943648
C	-3.512261	-1.664449	-0.178415
C	-0.884927	2.481040	-0.764017
C	2.788180	-1.223494	-0.543857
C	2.903392	0.635254	0.989304
C	3.516352	-0.386914	0.284468
C	-4.977628	-0.229901	0.373367
C	-1.237640	3.843879	-0.280349
C	-1.655374	4.161096	0.938325
H	-1.039127	-0.003653	-1.124617
H	-1.076112	-1.734255	0.751502
H	-1.285205	-0.416199	1.884821
H	1.064057	1.621829	1.400929
H	-3.573830	1.034661	1.560125
H	-2.996761	-2.517142	-0.594128
H	0.161981	2.486768	-1.099520
H	-1.484974	2.243039	-1.653773
H	3.269069	-2.022100	-1.091029
H	3.475921	1.283570	1.637475
H	-5.944905	0.243217	0.434169
H	-1.123038	4.619952	-1.030006
H	-1.886501	5.187047	1.192678
H	-1.789439	3.427646	1.722494

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	1.735055
Cl2	C16	1.728479
O3	C13	1.406019
O3	C6	1.398647
N4	C7	1.444214
N4	C11	1.368104
N4	C12	1.350470
N5	C17	1.368638
N5	C12	1.307712
C6	C7	1.525841
C6	C8	1.513739
C6	H20	1.099231
C7	H22	1.090742
C7	H21	1.089076
C8	C9	1.391143
C8	C10	1.390914
C9	C14	1.385428
C10	C15	1.384828
C10	H23	1.081786
C11	C17	1.363219
C11	H24	1.076244
C12	H25	1.079649
C13	C18	1.488513
C13	H26	1.099369
C13	H27	1.099257
C14	C16	1.384277
C14	H28	1.080936
C15	C16	1.384681
C15	H29	1.080846
C17	H30	1.078500
C18	C19	1.326761
C18	H31	1.085085
C19	H33	1.082055
C19	H32	1.081985

Solvation input


CPCM Dielectric	-0.02661012Eh
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	-1647.09754690	Eh
Nuclear Repulsion	1633.22656106	Eh
Electronic Energy	-3280.32410796	Eh
One Electron Energy	-5502.11459862	Eh
Two Electron Energy	2221.79049066	Eh
Potential Energy	-3289.69061881	Eh
Kinetic Energy	1642.59307190	Eh
Virial Ratio	2.00274230
Dispersion correction	-0.016895224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.14199	22.99245	1.85046
y	18.18045	-17.09271	1.08774
z	5.42212	-4.91835	0.50377
μ [Debye]			5.60418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.0975469	Eh
Final Single Point Energy	-1647.11444213
CPCM Dielectric	-0.02661012	Eh
Nuclear Repulsion	1633.22656106	Eh
Dispersion correction	-0.016895224	Eh

Report data

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