imazalil_CONF44_water

Title:	imazalil_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437082
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_CONF44_water
Cl	0.529823	0.192307	-2.940928
Cl	3.674633	-2.616688	0.349172
O	-1.165672	1.985084	0.714300
N	-2.423241	-0.657939	0.314671
N	-2.811222	-1.578422	2.281475
C	-0.940976	1.187136	-0.419320
C	-2.210393	0.372188	-0.673119
C	0.252243	0.273379	-0.240652
C	0.960209	-0.246312	-1.318594
C	0.634953	-0.142351	1.031612
C	-1.995705	-1.954999	0.228878
C	-2.883006	-0.480760	1.573283
C	-0.227029	3.037066	0.902281
C	2.013516	-1.132999	-1.156231
C	1.681078	-1.025431	1.229145
C	2.363291	-1.513156	0.127196
C	-2.251410	-2.507275	1.447208
C	-0.516906	4.223932	0.038887
C	-0.722994	5.444029	0.517605
H	-0.798115	1.809783	-1.310697
H	-3.071157	1.040593	-0.692141
H	-2.152453	-0.098128	-1.653061
H	0.102670	0.231379	1.896204
H	-1.566506	-2.361401	-0.672009
H	-3.286216	0.460358	1.912109
H	-0.278976	3.315346	1.956021
H	0.793537	2.681364	0.716444
H	2.546839	-1.516496	-2.014577
H	1.954306	-1.330000	2.229594
H	-2.066914	-3.521402	1.764691
H	-0.528522	4.067089	-1.036049
H	-0.902429	6.286307	-0.137967
H	-0.717484	5.649133	1.582020

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	1.734816
Cl2	C16	1.728200
O3	C6	1.404387
O3	C13	1.422341
N4	C7	1.442981
N4	C11	1.368398
N4	C12	1.351621
N5	C17	1.368269
N5	C12	1.308262
C6	C7	1.529697
C6	H20	1.096655
C6	C8	1.513488
C7	H21	1.089973
C7	H22	1.088504
C8	C9	1.390415
C8	C10	1.392104
C9	C14	1.386373
C10	C15	1.383195
C10	H23	1.081905
C11	C17	1.361882
C11	H24	1.077484
C12	H25	1.078464
C13	H27	1.096638
C13	H26	1.091103
C13	C18	1.496038
C14	C16	1.383491
C14	H28	1.080861
C15	H29	1.080886
C15	C16	1.384768
C17	H30	1.078558
C18	H31	1.086380
C18	C19	1.326755
C19	H33	1.084010
C19	H32	1.082314

Solvation input


CPCM Dielectric	-0.02708744Eh
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	-1647.09532329	Eh
Nuclear Repulsion	1682.44536892	Eh
Electronic Energy	-3329.54069221	Eh
One Electron Energy	-5601.05872438	Eh
Two Electron Energy	2271.51803217	Eh
Potential Energy	-3289.69385710	Eh
Kinetic Energy	1642.59853381	Eh
Virial Ratio	2.00273761
Dispersion correction	-0.018465106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.07531	15.60700	0.53169
y	19.02905	-17.47536	1.55370
z	7.76418	-9.32830	-1.56412
μ [Debye]			5.76441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09532329	Eh
Final Single Point Energy	-1647.1137884
CPCM Dielectric	-0.02708744	Eh
Nuclear Repulsion	1682.44536892	Eh
Dispersion correction	-0.018465106	Eh

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