imazalil_CONF17_water

Title:	imazalil_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437098
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_CONF17_water
Cl	0.429048	-0.169613	-3.222251
Cl	3.826775	-2.310467	0.312958
O	-1.217093	2.074103	0.199464
N	-2.384322	-0.570945	0.316078
N	-2.759856	-1.048680	2.437074
C	-0.992378	1.133399	-0.813881
C	-2.223012	0.226895	-0.875813
C	0.256733	0.318545	-0.556416
C	0.944136	-0.334378	-1.572966
C	0.711444	0.127281	0.745275
C	-1.860383	-1.816835	0.533857
C	-2.893513	-0.150983	1.495643
C	-0.361388	3.191224	0.157302
C	2.043100	-1.142538	-1.325453
C	1.805052	-0.671641	1.027384
C	2.461444	-1.302070	-0.016326
C	-2.110386	-2.096443	1.843085
C	-0.505704	4.006104	1.395049
C	-1.224545	3.688679	2.464310
H	-0.919143	1.631755	-1.789431
H	-3.113730	0.837792	-1.021996
H	-2.148363	-0.439502	-1.733425
H	0.196286	0.609498	1.565772
H	-1.377416	-2.383571	-0.244758
H	-3.379068	0.805723	1.604101
H	0.691078	2.891948	0.054946
H	-0.583625	3.813672	-0.720770
H	2.556853	-1.635987	-2.138371
H	2.131974	-0.803804	2.049072
H	-1.859423	-2.994666	2.384535
H	0.051299	4.937051	1.379227
H	-1.259818	4.352152	3.318135
H	-1.796324	2.773116	2.540509

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	1.735686
Cl2	C16	1.728994
O3	C6	1.400817
O3	C13	1.407824
N4	C7	1.443320
N4	C12	1.351672
N4	C11	1.369008
N5	C12	1.307676
N5	C17	1.368372
C6	H20	1.097916
C6	C7	1.529721
C6	C8	1.513457
C7	H21	1.089928
C7	H22	1.088649
C8	C10	1.392029
C8	C9	1.390038
C9	C14	1.386401
C10	H23	1.082191
C10	C15	1.383416
C11	H24	1.077352
C11	C17	1.361896
C12	H25	1.078338
C13	C18	1.488917
C13	H27	1.099018
C13	H26	1.098967
C14	C16	1.383574
C14	H28	1.080865
C15	C16	1.384782
C15	H29	1.080829
C17	H30	1.078404
C18	H31	1.084972
C18	C19	1.326955
C19	H32	1.081877
C19	H33	1.082124

Solvation input


CPCM Dielectric	-0.02687614Eh
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	-1647.09729996	Eh
Nuclear Repulsion	1693.60006925	Eh
Electronic Energy	-3340.69736922	Eh
One Electron Energy	-5623.33518159	Eh
Two Electron Energy	2282.63781237	Eh
Potential Energy	-3289.69579847	Eh
Kinetic Energy	1642.59849851	Eh
Virial Ratio	2.00273883
Dispersion correction	-0.019095959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.93572	16.44993	0.51421
y	16.88165	-15.67515	1.20649
z	10.72320	-12.72591	-2.00271
μ [Debye]			6.08489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09729996	Eh
Final Single Point Energy	-1647.11639592
CPCM Dielectric	-0.02687614	Eh
Nuclear Repulsion	1693.60006925	Eh
Dispersion correction	-0.019095959	Eh

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