imazalil_CONF66_water

Title:	imazalil_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437073
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_CONF66_water
Cl	0.433780	-1.860852	-1.995986
Cl	5.194634	-0.771590	0.192736
O	-1.123615	1.392667	0.532599
N	-2.885583	-0.871031	0.686416
N	-4.960293	-0.168106	0.935756
C	-0.760560	0.151539	-0.003417
C	-1.451323	-0.923808	0.831911
C	0.736126	-0.069656	0.020267
C	1.364940	-0.968485	-0.835298
C	1.534863	0.601677	0.940158
C	-3.612068	-1.441963	-0.323444
C	-3.738255	-0.105188	1.398759
C	-0.962928	2.478042	-0.365259
C	2.731378	-1.195286	-0.797750
C	2.902870	0.397880	1.005102
C	3.488629	-0.501695	0.130478
C	-4.889891	-1.003309	-0.145981
C	-1.462376	3.715192	0.300039
C	-0.739836	4.819411	0.433813
H	-1.119847	0.070882	-1.039352
H	-1.107972	-1.914269	0.536597
H	-1.195733	-0.798785	1.884757
H	1.081305	1.306304	1.624159
H	-3.167909	-2.101492	-1.050894
H	-3.418102	0.464247	2.256808
H	0.085293	2.601935	-0.662998
H	-1.539906	2.285881	-1.279810
H	3.191772	-1.897538	-1.478530
H	3.498183	0.934686	1.730099
H	-5.759306	-1.249450	-0.734782
H	-2.487632	3.690813	0.656901
H	-1.148516	5.710504	0.892014
H	0.285817	4.876747	0.088311

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	1.735101
Cl2	C16	1.728344
O3	C13	1.417748
O3	C6	1.399829
N4	C12	1.349443
N4	C7	1.442587
N4	C11	1.368781
N5	C12	1.308322
N5	C17	1.368457
C6	C8	1.513128
C6	H20	1.099434
C6	C7	1.526859
C7	H21	1.089088
C7	H22	1.090615
C8	C9	1.391148
C8	C10	1.390995
C9	C14	1.385641
C10	C15	1.384628
C10	H23	1.081698
C11	H24	1.077701
C11	C17	1.362623
C12	H25	1.078426
C13	H26	1.096707
C13	C18	1.490842
C13	H27	1.098286
C14	H28	1.081010
C14	C16	1.384234
C15	H29	1.080823
C15	C16	1.384672
C17	H30	1.078496
C18	H31	1.085861
C18	C19	1.326371
C19	H33	1.083800
C19	H32	1.082134

Solvation input


CPCM Dielectric	-0.02707642Eh
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	-1647.09825868	Eh
Nuclear Repulsion	1625.83729413	Eh
Electronic Energy	-3272.93555281	Eh
One Electron Energy	-5487.48725628	Eh
Two Electron Energy	2214.55170346	Eh
Potential Energy	-3289.69334766	Eh
Kinetic Energy	1642.59508898	Eh
Virial Ratio	2.00274150
Dispersion correction	-0.016447515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.63986	21.53972	1.89986
y	16.66401	-16.60745	0.05656
z	5.58308	-5.89467	-0.31159
μ [Debye]			4.89570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09825868	Eh
Final Single Point Energy	-1647.1147062
CPCM Dielectric	-0.02707642	Eh
Nuclear Repulsion	1625.83729413	Eh
Dispersion correction	-0.016447515	Eh

Report data

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