imazalil_CONF32_water

Title:	imazalil_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437089
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_CONF32_water
Cl	-0.452702	-0.880842	-2.162362
Cl	4.057496	-2.068969	0.444533
O	-0.753765	2.536914	0.512592
N	-2.422357	-0.692172	0.714398
N	-2.326549	-2.891656	0.582224
C	-0.986244	1.216657	0.090332
C	-2.044431	0.659453	1.047190
C	0.275679	0.383178	0.133020
C	0.597273	-0.578050	-0.818150
C	1.160555	0.550035	1.195941
C	-3.371855	-1.067786	-0.196393
C	-1.814652	-1.823167	1.135060
C	0.014406	3.303168	-0.402043
C	1.755967	-1.337647	-0.736699
C	2.320841	-0.193839	1.309983
C	2.608511	-1.132986	0.332427
C	-3.302194	-2.426632	-0.256485
C	0.200087	4.668423	0.167155
C	-0.171753	5.779990	-0.454729
H	-1.399703	1.215125	-0.926005
H	-1.671121	0.675437	2.071855
H	-2.933623	1.287572	1.009899
H	0.942837	1.287320	1.958108
H	-4.000027	-0.351945	-0.700389
H	-1.022297	-1.810278	1.868075
H	0.994988	2.837837	-0.563772
H	-0.485255	3.353285	-1.377248
H	1.984313	-2.072849	-1.495643
H	2.987923	-0.038024	2.146082
H	-3.904579	-3.091240	-0.855551
H	0.693690	4.727304	1.133042
H	0.008652	6.756014	-0.023069
H	-0.665177	5.757944	-1.419993

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	1.732350
Cl2	C16	1.728638
O3	C6	1.405499
O3	C13	1.419080
N4	C7	1.442383
N4	C12	1.351078
N4	C11	1.368274
N5	C12	1.307415
N5	C17	1.368051
C6	C7	1.531605
C6	H20	1.097220
C6	C8	1.512931
C7	H21	1.090667
C7	H22	1.089306
C8	C10	1.393071
C8	C9	1.390002
C9	C14	1.387874
C10	H23	1.082538
C10	C15	1.382974
C11	C17	1.361957
C11	H24	1.077516
C12	H25	1.079492
C13	H26	1.097374
C13	C18	1.490767
C13	H27	1.096904
C14	C16	1.382660
C14	H28	1.081046
C15	C16	1.385773
C15	H29	1.080897
C17	H30	1.078634
C18	H31	1.086300
C18	C19	1.326871
C19	H32	1.082358
C19	H33	1.084291

Solvation input


CPCM Dielectric	-0.02973766Eh
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	-1647.09685753	Eh
Nuclear Repulsion	1675.74611415	Eh
Electronic Energy	-3322.84297168	Eh
One Electron Energy	-5587.88403527	Eh
Two Electron Energy	2265.04106359	Eh
Potential Energy	-3289.69143694	Eh
Kinetic Energy	1642.59457941	Eh
Virial Ratio	2.00274096
Dispersion correction	-0.018081137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.08802	13.18062	0.09260
y	23.14926	-20.55995	2.58931
z	5.01004	-4.90281	0.10723
μ [Debye]			6.59135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09685753	Eh
Final Single Point Energy	-1647.11493867
CPCM Dielectric	-0.02973766	Eh
Nuclear Repulsion	1675.74611415	Eh
Dispersion correction	-0.018081137	Eh

Report data

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