imazalil_CONF74_water

Title:	imazalil_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212458
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_CONF74_water
Cl	0.642391	-0.169821	-3.167629
Cl	3.735854	-2.736023	0.361740
O	-0.714943	2.153952	0.308483
N	-2.253889	-0.334368	0.244327
N	-2.733418	-0.824241	2.342111
C	-0.644899	1.247117	-0.760388
C	-1.965167	0.478465	-0.912399
C	0.492064	0.293855	-0.494315
C	1.111779	-0.419005	-1.515069
C	0.910701	0.033396	0.807694
C	-1.874717	-1.636040	0.437294
C	-2.741561	0.107743	1.424196
C	-1.320109	3.385314	-0.002559
C	2.111443	-1.348209	-1.271986
C	1.903869	-0.889606	1.084676
C	2.495737	-1.574522	0.037438
C	-2.187735	-1.921136	1.731554
C	-1.594165	4.161458	1.238021
C	-1.446235	3.732604	2.484760
H	-0.470172	1.778231	-1.704979
H	-2.790181	1.174557	-1.071053
H	-1.928663	-0.163081	-1.791602
H	0.450834	0.553336	1.636095
H	-1.438093	-2.232093	-0.346467
H	-3.119710	1.110026	1.549142
H	-0.673964	3.974976	-0.668345
H	-2.266920	3.252321	-0.544858
H	2.575792	-1.881076	-2.089385
H	2.203047	-1.071137	2.107044
H	-2.051087	-2.856696	2.249779
H	-1.954293	5.169271	1.058247
H	-1.682066	4.382340	3.316997
H	-1.096355	2.739123	2.732620

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	1.735907
Cl2	C16	1.729782
O3	C13	1.406849
O3	C6	1.403475
N4	C7	1.442939
N4	C11	1.369437
N4	C12	1.351065
N5	C17	1.368842
N5	C12	1.308139
C6	C7	1.535266
C6	C8	1.507378
C6	H20	1.097663
C7	H21	1.091038
C7	H22	1.088996
C8	C10	1.392237
C8	C9	1.390739
C9	C14	1.386304
C10	C15	1.383848
C10	H23	1.080770
C11	C17	1.361752
C11	H24	1.077126
C12	H25	1.078508
C13	C18	1.488807
C13	H26	1.099307
C13	H27	1.099194
C14	C16	1.383290
C14	H28	1.080606
C15	C16	1.384242
C15	H29	1.080600
C17	H30	1.078194
C18	C19	1.326709
C18	H31	1.085218
C19	H33	1.082061
C19	H32	1.081846

Solvation input


CPCM Dielectric	-0.02893467Eh
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	-1647.09566403	Eh
Nuclear Repulsion	1687.43371960	Eh
Electronic Energy	-3334.52938363	Eh
One Electron Energy	-5611.11152733	Eh
Two Electron Energy	2276.58214370	Eh
Potential Energy	-3289.69135663	Eh
Kinetic Energy	1642.59569260	Eh
Virial Ratio	2.00273955
Dispersion correction	-0.019008882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.36510	19.16026	-0.20483
y	18.90098	-17.51695	1.38403
z	9.83149	-11.98603	-2.15453
μ [Debye]			6.52976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09566403	Eh
Final Single Point Energy	-1647.11467291
CPCM Dielectric	-0.02893467	Eh
Nuclear Repulsion	1687.4337196	Eh
Dispersion correction	-0.019008882	Eh

Report data

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