imazalil_CONF82_water

Title:	imazalil_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437067
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_CONF82_water
Cl	0.431125	-1.931628	-1.922298
Cl	5.221076	-0.773198	0.165626
O	-1.066055	1.487263	0.416302
N	-2.865366	-0.768752	0.633981
N	-4.953244	-0.067970	0.738063
C	-0.722033	0.217550	-0.058927
C	-1.435430	-0.797464	0.829529
C	0.770530	-0.027602	-0.019134
C	1.382084	-0.984271	-0.822886
C	1.582388	0.682786	0.858875
C	-3.559153	-1.476828	-0.309637
C	-3.744323	0.071306	1.219400
C	-0.859203	2.532357	-0.501531
C	2.745658	-1.226124	-0.780368
C	2.948152	0.464987	0.927985
C	3.517326	-0.489069	0.101361
C	-4.845789	-1.036720	-0.222779
C	-1.183462	3.845605	0.120117
C	-1.598668	4.043942	1.364537
H	-1.078550	0.089840	-1.090948
H	-1.080890	-1.805813	0.622371
H	-1.213226	-0.591974	1.877508
H	1.141976	1.431505	1.503635
H	-3.088242	-2.219774	-0.932291
H	-3.453128	0.753363	2.002482
H	0.180471	2.558713	-0.857462
H	-1.480534	2.389080	-1.397081
H	3.192728	-1.972116	-1.422414
H	3.554798	1.034346	1.617840
H	-5.696515	-1.370614	-0.795356
H	-1.050806	4.692250	-0.545480
H	-1.809680	5.042625	1.723425
H	-1.751816	3.235975	2.067749

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	1.735084
Cl2	C16	1.728474
O3	C13	1.406210
O3	C6	1.398701
N4	C7	1.443531
N4	C11	1.368622
N4	C12	1.349436
N5	C12	1.308653
N5	C17	1.368664
C6	H20	1.099310
C6	C8	1.513085
C6	C7	1.525956
C7	H21	1.088752
C7	H22	1.090807
C8	C9	1.391126
C8	C10	1.390922
C9	C14	1.385509
C10	C15	1.384747
C10	H23	1.081785
C11	H24	1.077694
C11	C17	1.362597
C12	H25	1.078524
C13	H26	1.099229
C13	H27	1.099359
C13	C18	1.488694
C14	H28	1.081017
C14	C16	1.384257
C15	H29	1.080782
C15	C16	1.384734
C17	H30	1.078455
C18	C19	1.326769
C18	H31	1.085092
C19	H32	1.081986
C19	H33	1.082022

Solvation input


CPCM Dielectric	-0.02736064Eh
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	-1647.09792059	Eh
Nuclear Repulsion	1634.05597789	Eh
Electronic Energy	-3281.15389848	Eh
One Electron Energy	-5503.83496674	Eh
Two Electron Energy	2222.68106826	Eh
Potential Energy	-3289.69021903	Eh
Kinetic Energy	1642.59229844	Eh
Virial Ratio	2.00274299
Dispersion correction	-0.016890911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.43565	22.44858	2.01294
y	16.11390	-16.13864	-0.02474
z	6.45688	-6.76225	-0.30537
μ [Debye]			5.17540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09792059	Eh
Final Single Point Energy	-1647.1148115
CPCM Dielectric	-0.02736064	Eh
Nuclear Repulsion	1634.05597789	Eh
Dispersion correction	-0.016890911	Eh

Report data

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