imazalil_CONF34_water

Title:	imazalil_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212486
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_CONF34_water
Cl	1.287215	0.371334	-2.662800
Cl	3.497031	-3.026278	0.826222
O	-0.685244	2.119913	0.859857
N	-2.177088	-0.319272	0.011510
N	-2.326232	-2.320500	0.931572
C	-0.427562	1.401609	-0.320233
C	-1.692029	0.717923	-0.865092
C	0.620189	0.354706	-0.027842
C	1.405213	-0.205908	-1.030253
C	0.760804	-0.167564	1.255221
C	-2.839765	-0.152936	1.197210
C	-1.874360	-1.632872	-0.083790
C	-0.960606	3.500443	0.687321
C	2.297574	-1.238255	-0.785350
C	1.637749	-1.201725	1.531619
C	2.399494	-1.729833	0.503618
C	-2.930311	-1.399217	1.742387
C	-2.325271	3.772859	0.139261
C	-2.551416	4.494875	-0.950625
H	-0.067755	2.078098	-1.105672
H	-2.477927	1.453244	-1.031081
H	-1.475442	0.269186	-1.834413
H	0.165296	0.229151	2.065229
H	-3.202423	0.803782	1.531912
H	-1.339774	-2.035333	-0.930825
H	-0.872398	3.937675	1.684358
H	-0.197477	3.971483	0.056025
H	2.895998	-1.648238	-1.586617
H	1.717643	-1.589323	2.537356
H	-3.404304	-1.678823	2.669951
H	-3.161926	3.364780	0.699703
H	-3.556527	4.695756	-1.297927
H	-1.741284	4.917976	-1.533386

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	1.735610
Cl2	C16	1.728997
O3	C13	1.418258
O3	C6	1.405337
N4	C7	1.442043
N4	C11	1.368464
N4	C12	1.351396
N5	C17	1.367880
N5	C12	1.306897
C6	C7	1.537262
C6	C8	1.509729
C6	H20	1.097275
C7	H22	1.089889
C7	H21	1.088983
C8	C10	1.392404
C8	C9	1.391179
C9	C14	1.386372
C10	C15	1.383805
C10	H23	1.080799
C11	C17	1.363317
C11	H24	1.076502
C12	H25	1.079456
C13	C18	1.495624
C13	H27	1.096713
C13	H26	1.092262
C14	C16	1.383284
C14	H28	1.080845
C15	C16	1.384175
C15	H29	1.080797
C17	H30	1.078529
C18	C19	1.326763
C18	H31	1.086561
C19	H33	1.083946
C19	H32	1.082229

Solvation input


CPCM Dielectric	-0.02713314Eh
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	-1647.09401057	Eh
Nuclear Repulsion	1687.99985102	Eh
Electronic Energy	-3335.09386159	Eh
One Electron Energy	-5612.52302964	Eh
Two Electron Energy	2277.42916805	Eh
Potential Energy	-3289.69697061	Eh
Kinetic Energy	1642.60296004	Eh
Virial Ratio	2.00273411
Dispersion correction	-0.019015674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.17239	21.86154	-0.31085
y	21.19017	-18.40499	2.78518
z	4.29746	-5.17784	-0.88038
μ [Debye]			7.46654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09401057	Eh
Final Single Point Energy	-1647.11302624
CPCM Dielectric	-0.02713314	Eh
Nuclear Repulsion	1687.99985102	Eh
Dispersion correction	-0.019015674	Eh

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