imazalil_CONF106_water

Title:	imazalil_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437103
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_CONF106_water
Cl	0.569956	-1.859344	-2.015254
Cl	5.304153	-1.180970	0.383338
O	-0.797164	1.512739	0.484369
N	-2.758799	-0.562010	0.513152
N	-4.729449	0.382209	0.813013
C	-0.528626	0.260822	-0.091312
C	-1.343559	-0.798913	0.659265
C	0.940976	-0.072203	-0.002108
C	1.521961	-1.041656	-0.815179
C	1.759947	0.546472	0.936263
C	-3.520561	-0.899392	-0.573417
C	-3.524511	0.227225	1.298030
C	-1.487902	2.422257	-0.360474
C	2.858045	-1.392583	-0.713107
C	3.099565	0.218169	1.064371
C	3.635977	-0.752841	0.236561
C	-4.734410	-0.316364	-0.363121
C	-1.797846	3.645032	0.436283
C	-3.032846	4.034315	0.724654
H	-0.830612	0.252782	-1.146107
H	-1.116102	-1.800310	0.296232
H	-1.090216	-0.773176	1.719310
H	1.348984	1.306681	1.585196
H	-3.147727	-1.522869	-1.369720
H	-3.158450	0.643077	2.223622
H	-0.863566	2.682246	-1.224646
H	-2.413443	1.980203	-0.746563
H	3.279453	-2.147668	-1.361864
H	3.711043	0.715754	1.803822
H	-5.609173	-0.370729	-0.991826
H	-0.949914	4.229682	0.779733
H	-3.223578	4.936846	1.291415
H	-3.900165	3.471169	0.400689

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	1.736406
Cl2	C16	1.728482
O3	C6	1.403858
O3	C13	1.420599
N4	C7	1.442351
N4	C12	1.351015
N4	C11	1.369212
N5	C12	1.308104
N5	C17	1.367962
C6	H20	1.097202
C6	C8	1.509501
C6	C7	1.533141
C7	H22	1.090202
C7	H21	1.089186
C8	C9	1.392288
C8	C10	1.390688
C9	C14	1.385167
C10	H23	1.080705
C10	C15	1.385197
C11	H24	1.077881
C11	C17	1.362929
C12	H25	1.078728
C13	C18	1.492001
C13	H27	1.095948
C13	H26	1.097353
C14	H28	1.081029
C14	C16	1.384311
C15	C16	1.384149
C15	H29	1.080872
C17	H30	1.078627
C18	C19	1.326621
C18	H31	1.085708
C19	H32	1.082663
C19	H33	1.083665

Solvation input


CPCM Dielectric	-0.02479686Eh
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	-1647.09584403	Eh
Nuclear Repulsion	1634.65618055	Eh
Electronic Energy	-3281.75202457	Eh
One Electron Energy	-5505.33835789	Eh
Two Electron Energy	2223.58633332	Eh
Potential Energy	-3289.68314791	Eh
Kinetic Energy	1642.58730388	Eh
Virial Ratio	2.00274478
Dispersion correction	-0.017481654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.74059	26.12210	1.38151
y	16.84225	-17.03313	-0.19088
z	5.22662	-5.58019	-0.35356
μ [Debye]			3.65702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09584403	Eh
Final Single Point Energy	-1647.11332568
CPCM Dielectric	-0.02479686	Eh
Nuclear Repulsion	1634.65618055	Eh
Dispersion correction	-0.017481654	Eh

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