imazalil_CONF91_water

Title:	imazalil_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212446
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_CONF91_water
Cl	0.747547	-0.350109	-3.114992
Cl	3.726025	-2.644915	0.687212
O	-0.738889	2.198605	0.140299
N	-2.247494	-0.339736	0.188456
N	-2.165017	-2.014116	1.624334
C	-0.635063	1.215548	-0.856004
C	-1.944732	0.422782	-0.996174
C	0.494153	0.287925	-0.485169
C	1.156590	-0.484109	-1.434217
C	0.859794	0.112154	0.846720
C	-2.728295	0.143087	1.375315
C	-1.904823	-1.629893	0.402999
C	-1.393603	3.376002	-0.264822
C	2.152922	-1.385279	-1.092607
C	1.846807	-0.782971	1.220626
C	2.487638	-1.523920	0.242590
C	-2.679877	-0.907698	2.242614
C	-1.686596	4.243461	0.909922
C	-1.495186	3.931840	2.185324
H	-0.431645	1.677998	-1.830578
H	-2.774740	1.095541	-1.213169
H	-1.874948	-0.261688	-1.840747
H	0.359909	0.680333	1.618502
H	-3.074271	1.156036	1.493706
H	-1.489436	-2.248101	-0.378259
H	-0.778125	3.930794	-0.986552
H	-2.339791	3.163791	-0.781159
H	2.654082	-1.964774	-1.855008
H	2.107019	-0.898872	2.263280
H	-2.993902	-0.926198	3.274182
H	-2.101788	5.211443	0.649079
H	-1.749685	4.637883	2.964563
H	-1.088193	2.982403	2.506447

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	1.735015
Cl2	C16	1.728560
O3	C13	1.406783
O3	C6	1.403496
N4	C7	1.440988
N4	C11	1.368547
N4	C12	1.352020
N5	C17	1.368032
N5	C12	1.306517
C6	C7	1.537322
C6	C8	1.507691
C6	H20	1.097740
C7	H21	1.090232
C7	H22	1.089345
C8	C10	1.392306
C8	C9	1.391241
C9	C14	1.386175
C10	C15	1.383925
C10	H23	1.080907
C11	C17	1.363342
C11	H24	1.076932
C12	H25	1.079394
C13	C18	1.489414
C13	H26	1.098864
C13	H27	1.098594
C14	C16	1.383476
C14	H28	1.080847
C15	C16	1.384278
C15	H29	1.080866
C17	H30	1.078465
C18	C19	1.326799
C18	H31	1.085086
C19	H32	1.081887
C19	H33	1.081755

Solvation input


CPCM Dielectric	-0.02914958Eh
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	-1647.09589193	Eh
Nuclear Repulsion	1688.33997819	Eh
Electronic Energy	-3335.43587013	Eh
One Electron Energy	-5613.04258060	Eh
Two Electron Energy	2277.60671047	Eh
Potential Energy	-3289.69140339	Eh
Kinetic Energy	1642.59551146	Eh
Virial Ratio	2.00273980
Dispersion correction	-0.019004509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.77813	20.05269	-0.72544
y	21.19413	-18.87702	2.31711
z	8.82258	-10.49323	-1.67065
μ [Debye]			7.49134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09589193	Eh
Final Single Point Energy	-1647.11489644
CPCM Dielectric	-0.02914958	Eh
Nuclear Repulsion	1688.33997819	Eh
Dispersion correction	-0.019004509	Eh

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