imazalil_CONF76_water

Title:	imazalil_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212457
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_CONF76_water
Cl	0.718546	0.980243	2.467724
Cl	3.738206	-2.542903	-0.161729
O	-0.796389	2.479820	0.355669
N	-2.451678	-0.746415	0.071167
N	-2.219451	-2.920521	-0.224494
C	-0.989478	1.199425	-0.186177
C	-2.166568	0.575980	0.571521
C	0.237159	0.314396	-0.135337
C	1.037109	0.134917	0.990587
C	0.561088	-0.425347	-1.268503
C	-3.058962	-1.043513	-1.119229
C	-1.946305	-1.903692	0.550467
C	0.071855	3.305496	-0.385541
C	2.115713	-0.736413	0.991312
C	1.624087	-1.311315	-1.298044
C	2.395681	-1.454639	-0.158573
C	-2.915188	-2.389607	-1.276115
C	-0.563176	3.956925	-1.572892
C	-1.854811	3.948835	-1.876049
H	-1.280485	1.271270	-1.243487
H	-1.958610	0.506385	1.638535
H	-3.050726	1.202118	0.451442
H	-0.040323	-0.304832	-2.160979
H	-3.543261	-0.294307	-1.723455
H	-1.405391	-1.950102	1.483382
H	0.431374	4.079548	0.298694
H	0.967071	2.759381	-0.710050
H	2.722643	-0.854048	1.878179
H	1.845024	-1.871176	-2.195674
H	-3.283205	-3.001349	-2.084517
H	0.133788	4.490089	-2.212290
H	-2.221873	4.460432	-2.755791
H	-2.597425	3.442956	-1.271038

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	1.731471
Cl2	C16	1.728208
O3	C13	1.408893
O3	C6	1.403671
N4	C7	1.442349
N4	C11	1.368979
N4	C12	1.350711
N5	C17	1.368147
N5	C12	1.307331
C6	C7	1.532426
C6	C8	1.513440
C6	H20	1.098977
C7	H22	1.090047
C7	H21	1.089316
C8	C9	1.392781
C8	C10	1.391479
C9	C14	1.386580
C10	C15	1.384117
C10	H23	1.082928
C11	C17	1.362811
C11	H24	1.077471
C12	H25	1.079385
C13	C18	1.495803
C13	H27	1.097706
C13	H26	1.093887
C14	C16	1.384365
C14	H28	1.081081
C15	C16	1.383580
C15	H29	1.080739
C17	H30	1.078508
C18	C19	1.326759
C18	H31	1.085750
C19	H33	1.083249
C19	H32	1.081856

Solvation input


CPCM Dielectric	-0.02821983Eh
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	-1647.09337088	Eh
Nuclear Repulsion	1696.26480172	Eh
Electronic Energy	-3343.35817259	Eh
One Electron Energy	-5628.89424860	Eh
Two Electron Energy	2285.53607601	Eh
Potential Energy	-3289.69555070	Eh
Kinetic Energy	1642.60217982	Eh
Virial Ratio	2.00273419
Dispersion correction	-0.018997713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.51374	18.42514	-0.08860
y	15.29223	-13.17583	2.11640
z	-13.05844	12.12266	-0.93578
μ [Debye]			5.88615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09337088	Eh
Final Single Point Energy	-1647.11236859
CPCM Dielectric	-0.02821983	Eh
Nuclear Repulsion	1696.26480172	Eh
Dispersion correction	-0.018997713	Eh

Report data

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