imazalil_CONF149_water

Title:	imazalil_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212506
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_CONF149_water
Cl	0.666758	1.053575	1.943035
Cl	5.252987	-1.039587	0.197170
O	-1.170422	1.009954	-0.418828
N	-2.877484	-1.142731	0.107453
N	-4.937549	-0.355752	0.128483
C	-0.680503	-0.287603	-0.583925
C	-1.457859	-1.202295	0.360148
C	0.808977	-0.426127	-0.346412
C	1.489037	0.117745	0.740793
C	1.555599	-1.166890	-1.257404
C	-3.555746	-1.806824	-0.878491
C	-3.746990	-0.273872	0.663721
C	-0.666210	1.943015	-1.336751
C	2.852935	-0.064211	0.915321
C	2.915987	-1.373697	-1.108171
C	3.552912	-0.813028	-0.014851
C	-4.825767	-1.313703	-0.842547
C	-1.373962	3.246324	-1.203760
C	-2.351431	3.526261	-0.351757
H	-0.869181	-0.631080	-1.612741
H	-1.118555	-2.228672	0.227512
H	-1.283049	-0.932519	1.401075
H	1.054371	-1.594220	-2.116782
H	-3.090757	-2.561726	-1.490478
H	-3.463601	0.380997	1.472337
H	0.410948	2.111101	-1.191930
H	-0.774348	1.578174	-2.369507
H	3.357398	0.371524	1.766240
H	3.463909	-1.954592	-1.836284
H	-5.663012	-1.603625	-1.457392
H	-1.019265	4.011416	-1.886850
H	-2.800735	4.510446	-0.333017
H	-2.742552	2.800676	0.349391

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	1.731273
Cl2	C16	1.728160
O3	C13	1.402646
O3	C6	1.396758
N4	C7	1.443169
N4	C11	1.368629
N4	C12	1.349219
N5	C17	1.368600
N5	C12	1.307905
C6	C7	1.527160
C6	C8	1.514646
C6	H20	1.100926
C7	H22	1.089434
C7	H21	1.089114
C8	C9	1.392944
C8	C10	1.391431
C9	C14	1.387006
C10	C15	1.384086
C10	H23	1.082761
C11	C17	1.362870
C11	H24	1.077321
C12	H25	1.078435
C13	C18	1.489031
C13	H27	1.100631
C13	H26	1.099771
C14	C16	1.384166
C14	H28	1.080931
C15	C16	1.383970
C15	H29	1.080651
C17	H30	1.078456
C18	C19	1.326544
C18	H31	1.085259
C19	H33	1.082154
C19	H32	1.082056

Solvation input


CPCM Dielectric	-0.03149070Eh
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	-1647.09412424	Eh
Nuclear Repulsion	1651.78755674	Eh
Electronic Energy	-3298.88168099	Eh
One Electron Energy	-5539.67927017	Eh
Two Electron Energy	2240.79758918	Eh
Potential Energy	-3289.70051172	Eh
Kinetic Energy	1642.60638747	Eh
Virial Ratio	2.00273208
Dispersion correction	-0.017267477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.68675	23.90770	2.22096
y	3.93960	-5.08746	-1.14787
z	-11.40674	10.13048	-1.27626
μ [Debye]			7.13475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09412424	Eh
Final Single Point Energy	-1647.11139172
CPCM Dielectric	-0.0314907	Eh
Nuclear Repulsion	1651.78755674	Eh
Dispersion correction	-0.017267477	Eh

Report data

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