imazalil_CONF3_water

Title:	imazalil_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437091
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_CONF3_water
Cl	0.239780	0.628371	-2.910528
Cl	3.888239	-2.006054	-0.020896
O	-1.510098	1.810099	0.928747
N	-2.547348	-0.894650	0.447953
N	-2.840505	-1.896714	2.391513
C	-1.269069	1.110056	-0.265884
C	-2.449420	0.171165	-0.519999
C	0.034024	0.345368	-0.217921
C	0.777964	0.069762	-1.358748
C	0.512652	-0.155240	0.989302
C	-2.013944	-2.148476	0.324237
C	-3.013513	-0.791704	1.712417
C	-0.992152	3.133082	0.934830
C	1.964342	-0.646517	-1.317175
C	1.688385	-0.880372	1.066234
C	2.408743	-1.114064	-0.093423
C	-2.213994	-2.753467	1.528248
C	0.502654	3.190881	0.922992
C	1.202655	3.747739	-0.056635
H	-1.254258	1.809083	-1.111167
H	-3.374160	0.748199	-0.516174
H	-2.354688	-0.272175	-1.510276
H	-0.040269	0.031468	1.900061
H	-1.562675	-2.493477	-0.591144
H	-3.493479	0.101682	2.079118
H	-1.394042	3.699228	0.085448
H	-1.379109	3.592641	1.846554
H	2.527639	-0.830732	-2.221166
H	2.036279	-1.254635	2.018811
H	-1.943142	-3.756904	1.816431
H	1.014803	2.754946	1.775106
H	2.284001	3.787465	-0.030780
H	0.721807	4.182257	-0.925571

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	1.734851
Cl2	C16	1.729108
O3	C13	1.420771
O3	C6	1.405453
N4	C11	1.368176
N4	C12	1.351583
N4	C7	1.443081
N5	C17	1.368126
N5	C12	1.308492
C6	C7	1.529483
C6	H20	1.096978
C6	C8	1.511655
C7	H21	1.090012
C7	H22	1.089116
C8	C9	1.389565
C8	C10	1.391790
C9	C14	1.386462
C10	C15	1.383504
C10	H23	1.081695
C11	C17	1.362232
C11	H24	1.077308
C12	H25	1.078413
C13	C18	1.495970
C13	H26	1.097035
C13	H27	1.091866
C14	H28	1.080943
C14	C16	1.383352
C15	H29	1.080975
C15	C16	1.385039
C17	H30	1.078562
C18	C19	1.326560
C18	H31	1.085557
C19	H32	1.082384
C19	H33	1.084007

Solvation input


CPCM Dielectric	-0.02694961Eh
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	-1647.09576956	Eh
Nuclear Repulsion	1706.49992313	Eh
Electronic Energy	-3353.59569269	Eh
One Electron Energy	-5649.40281996	Eh
Two Electron Energy	2295.80712727	Eh
Potential Energy	-3289.70319773	Eh
Kinetic Energy	1642.60742817	Eh
Virial Ratio	2.00273245
Dispersion correction	-0.019648620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.44035	13.57289	0.13254
y	13.47283	-11.74194	1.73090
z	8.32286	-9.93811	-1.61525
μ [Debye]			6.02712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09576956	Eh
Final Single Point Energy	-1647.11541818
CPCM Dielectric	-0.02694961	Eh
Nuclear Repulsion	1706.49992313	Eh
Dispersion correction	-0.019648620	Eh

Report data

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