imazalil_CONF46_water

Title:	imazalil_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212476
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_CONF46_water
Cl	0.949339	0.545055	-2.704166
Cl	3.623097	-2.897131	0.395647
O	-0.927334	1.927441	1.035927
N	-2.314977	-0.505396	0.184481
N	-3.015698	-1.554932	1.994165
C	-0.664460	1.296743	-0.191830
C	-1.933038	0.588725	-0.677057
C	0.466954	0.307729	-0.041943
C	1.219753	-0.127208	-1.127824
C	0.726095	-0.287535	1.189534
C	-1.930551	-1.811957	0.049883
C	-2.943601	-0.403550	1.376151
C	-0.716636	3.331656	1.042527
C	2.197086	-1.103668	-1.011333
C	1.688754	-1.269906	1.339352
C	2.417076	-1.669550	0.231792
C	-2.379986	-2.443711	1.169600
C	-1.710230	4.055860	0.191682
C	-1.373901	4.859777	-0.809520
H	-0.410247	2.033951	-0.961907
H	-2.751664	1.306425	-0.729219
H	-1.788238	0.200215	-1.683761
H	0.156980	0.013619	2.058238
H	-1.390956	-2.168370	-0.812319
H	-3.353637	0.528266	1.733134
H	-0.822468	3.637371	2.085456
H	0.305957	3.578848	0.733849
H	2.769959	-1.415228	-1.873605
H	1.859514	-1.720242	2.307137
H	-2.281847	-3.487800	1.422870
H	-2.757952	3.899440	0.433581
H	-2.120428	5.378289	-1.397442
H	-0.337342	5.031769	-1.078434

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	1.734911
Cl2	C16	1.728667
O3	C13	1.419950
O3	C6	1.405087
N4	C7	1.444031
N4	C11	1.368576
N4	C12	1.351154
N5	C17	1.368929
N5	C12	1.308747
C6	C7	1.531674
C6	C8	1.510203
C6	H20	1.095956
C7	H21	1.089937
C7	H22	1.088742
C8	C10	1.392131
C8	C9	1.391048
C9	C14	1.386443
C10	C15	1.383550
C10	H23	1.081310
C11	C17	1.361937
C11	H24	1.077769
C12	H25	1.078818
C13	C18	1.495205
C13	H27	1.096395
C13	H26	1.091954
C14	C16	1.383466
C14	H28	1.081095
C15	C16	1.384506
C15	H29	1.081004
C17	H30	1.078841
C18	C19	1.327330
C18	H31	1.086602
C19	H33	1.084597
C19	H32	1.082502

Solvation input


CPCM Dielectric	-0.02588053Eh
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	-1647.09416894	Eh
Nuclear Repulsion	1683.78542747	Eh
Electronic Energy	-3330.87959641	Eh
One Electron Energy	-5603.93695819	Eh
Two Electron Energy	2273.05736178	Eh
Potential Energy	-3289.69672858	Eh
Kinetic Energy	1642.60255963	Eh
Virial Ratio	2.00273445
Dispersion correction	-0.018697973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31367	18.69499	0.38132
y	18.96934	-17.00902	1.96032
z	5.21436	-6.70515	-1.49079
μ [Debye]			6.33450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09416894	Eh
Final Single Point Energy	-1647.11286692
CPCM Dielectric	-0.02588053	Eh
Nuclear Repulsion	1683.78542747	Eh
Dispersion correction	-0.018697973	Eh

Report data

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