imazalil_CONF30_water

Title:	imazalil_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212490
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_CONF30_water
Cl	0.394072	0.376226	-2.889163
Cl	3.769416	-2.484242	0.114687
O	-1.097735	1.927615	0.949184
N	-2.417423	-0.664360	0.361088
N	-2.769964	-1.698954	2.277512
C	-0.958164	1.232083	-0.266875
C	-2.228687	0.424607	-0.565470
C	0.246911	0.331169	-0.177245
C	0.910264	-0.126222	-1.311236
C	0.703622	-0.126974	1.055558
C	-1.963093	-1.945479	0.201698
C	-2.871522	-0.566556	1.630056
C	-1.601539	3.236714	0.813529
C	1.993418	-0.988162	-1.240276
C	1.778908	-0.991684	1.160196
C	2.417682	-1.412480	0.006259
C	-2.199410	-2.569206	1.389242
C	-0.568084	4.241235	0.413849
C	0.733611	4.016273	0.290112
H	-0.825979	1.934347	-1.098042
H	-3.097773	1.082764	-0.528079
H	-2.189673	0.019181	-1.575272
H	0.210873	0.192711	1.962930
H	-1.533646	-2.292964	-0.723322
H	-3.293176	0.345240	2.022585
H	-2.437957	3.276545	0.103451
H	-2.024492	3.517534	1.781969
H	2.494055	-1.316471	-2.140137
H	2.110398	-1.330507	2.131587
H	-1.991514	-3.595155	1.648915
H	-0.963004	5.234936	0.225741
H	1.407924	4.810347	-0.001587
H	1.182662	3.047552	0.471675

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	1.734578
Cl2	C16	1.728472
O3	C13	1.409241
O3	C6	1.407851
N4	C7	1.442214
N4	C11	1.368608
N4	C12	1.351315
N5	C17	1.368172
N5	C12	1.308372
C6	C7	1.534733
C6	C8	1.507277
C6	H20	1.096123
C7	H21	1.090816
C7	H22	1.088849
C8	C10	1.392222
C8	C9	1.391107
C9	C14	1.386073
C10	C15	1.383804
C10	H23	1.080890
C11	C17	1.362036
C11	H24	1.077419
C12	H25	1.078537
C13	C18	1.495605
C13	H26	1.097904
C13	H27	1.093446
C14	C16	1.383436
C14	H28	1.080821
C15	C16	1.384439
C15	H29	1.080873
C17	H30	1.078528
C18	C19	1.326774
C18	H31	1.085720
C19	H33	1.083066
C19	H32	1.081822

Solvation input


CPCM Dielectric	-0.02861785Eh
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	-1647.09559667	Eh
Nuclear Repulsion	1697.86660423	Eh
Electronic Energy	-3344.96220090	Eh
One Electron Energy	-5632.11236882	Eh
Two Electron Energy	2287.15016792	Eh
Potential Energy	-3289.69407969	Eh
Kinetic Energy	1642.59848302	Eh
Virial Ratio	2.00273780
Dispersion correction	-0.019219475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.01427	15.56898	-0.44529
y	17.01867	-15.14659	1.87208
z	7.80793	-9.45255	-1.64462
μ [Debye]			6.43418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09559667	Eh
Final Single Point Energy	-1647.11481614
CPCM Dielectric	-0.02861785	Eh
Nuclear Repulsion	1697.86660423	Eh
Dispersion correction	-0.019219475	Eh

Report data

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