imazalil_CONF70_water

Title:	imazalil_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212459
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_CONF70_water
Cl	0.656221	-1.560485	-2.015017
Cl	5.324405	-1.088313	0.560713
O	-0.857025	1.405832	0.878530
N	-2.795012	-0.654222	0.481922
N	-4.802017	0.230975	0.712589
C	-0.543799	0.244060	0.158784
C	-1.393617	-0.892817	0.725073
C	0.928233	-0.092028	0.252354
C	1.559145	-0.905493	-0.684389
C	1.703775	0.392682	1.299876
C	-3.452187	-0.868153	-0.700302
C	-3.641201	0.030475	1.280322
C	-0.836830	2.601294	0.112030
C	2.905439	-1.222181	-0.606095
C	3.051600	0.092828	1.409836
C	3.640975	-0.711689	0.449783
C	-4.690435	-0.323657	-0.532532
C	-2.155192	2.841234	-0.553749
C	-2.835534	3.975468	-0.452262
H	-0.807522	0.364586	-0.900398
H	-1.115078	-1.844137	0.273678
H	-1.229728	-0.986069	1.798880
H	1.252234	1.028031	2.048948
H	-3.000040	-1.392836	-1.526170
H	-3.366279	0.336553	2.277446
H	-0.599670	3.419018	0.795019
H	-0.032439	2.566049	-0.632957
H	3.367771	-1.849807	-1.354972
H	3.628850	0.487124	2.234149
H	-5.505596	-0.312792	-1.238720
H	-2.551371	2.031517	-1.162004
H	-3.776757	4.118528	-0.967335
H	-2.478135	4.807127	0.144118

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	1.736334
Cl2	C16	1.728609
O3	C13	1.420232
O3	C6	1.402091
N4	C7	1.442206
N4	C11	1.369416
N4	C12	1.349922
N5	C17	1.367623
N5	C12	1.307675
C6	C7	1.528190
C6	C8	1.512808
C6	H20	1.098154
C7	H22	1.090237
C7	H21	1.089197
C8	C9	1.391856
C8	C10	1.390580
C9	C14	1.385254
C10	C15	1.385148
C10	H23	1.081049
C11	C17	1.363041
C11	H24	1.077862
C12	H25	1.078667
C13	C18	1.496299
C13	H27	1.096947
C13	H26	1.091509
C14	C16	1.384375
C14	H28	1.080963
C15	C16	1.384309
C15	H29	1.080823
C17	H30	1.078567
C18	C19	1.326519
C18	H31	1.087462
C19	H33	1.084002
C19	H32	1.082436

Solvation input


CPCM Dielectric	-0.02728602Eh
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	-1647.09667183	Eh
Nuclear Repulsion	1641.90595882	Eh
Electronic Energy	-3289.00263065	Eh
One Electron Energy	-5519.79228643	Eh
Two Electron Energy	2230.78965578	Eh
Potential Energy	-3289.68493334	Eh
Kinetic Energy	1642.58826152	Eh
Virial Ratio	2.00274470
Dispersion correction	-0.017684616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.51821	25.32198	1.80377
y	15.64393	-15.74817	-0.10424
z	3.40524	-3.60698	-0.20174
μ [Debye]			4.62101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09667183	Eh
Final Single Point Energy	-1647.11435644
CPCM Dielectric	-0.02728602	Eh
Nuclear Repulsion	1641.90595882	Eh
Dispersion correction	-0.017684616	Eh

Report data

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