imazalil_CONF52_water

Title:	imazalil_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212471
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_CONF52_water
Cl	0.608152	0.409367	-2.885188
Cl	3.740065	-2.503067	0.324968
O	-1.269691	1.921373	0.791707
N	-2.456746	-0.721800	0.302646
N	-2.926507	-1.674915	2.235703
C	-0.992369	1.168734	-0.360461
C	-2.228456	0.322638	-0.666156
C	0.228644	0.291503	-0.198232
C	0.996304	-0.124328	-1.280637
C	0.580669	-0.198908	1.056463
C	-2.007447	-2.011582	0.219962
C	-2.981988	-0.569179	1.538627
C	-0.345306	2.962882	1.088891
C	2.077665	-0.980163	-1.138523
C	1.653795	-1.053633	1.233996
C	2.395199	-1.435779	0.128636
C	-2.314488	-2.584574	1.416904
C	-0.228909	3.992438	0.005642
C	-0.801902	5.187637	0.074005
H	-0.864552	1.825970	-1.227895
H	-3.104297	0.969657	-0.713747
H	-2.119048	-0.135902	-1.647369
H	0.000700	0.090870	1.923052
H	-1.527775	-2.398393	-0.664132
H	-3.415109	0.361334	1.870256
H	-0.714995	3.423290	2.005604
H	0.644860	2.549082	1.310652
H	2.656931	-1.282683	-1.999604
H	1.902276	-1.418194	2.220803
H	-2.130545	-3.600448	1.729740
H	0.370830	3.742563	-0.864502
H	-0.690738	5.914940	-0.720130
H	-1.399607	5.487433	0.927199

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	1.734957
Cl2	C16	1.728096
O3	C13	1.423920
O3	C6	1.403875
N4	C7	1.442756
N4	C11	1.368300
N4	C12	1.351600
N5	C17	1.368385
N5	C12	1.308299
C6	C7	1.528803
C6	C8	1.512192
C6	H20	1.095782
C7	H21	1.089952
C7	H22	1.088581
C8	C10	1.392366
C8	C9	1.390618
C9	C14	1.386359
C10	C15	1.383355
C10	H23	1.082272
C11	C17	1.362081
C11	H24	1.077650
C12	H25	1.078622
C13	C18	1.498987
C13	H27	1.095827
C13	H26	1.090417
C14	C16	1.383512
C14	H28	1.080985
C15	C16	1.384751
C15	H29	1.080942
C17	H30	1.078750
C18	C19	1.327213
C18	H31	1.085944
C19	H33	1.084006
C19	H32	1.082579

Solvation input


CPCM Dielectric	-0.02655642Eh
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	-1647.09462152	Eh
Nuclear Repulsion	1686.18599331	Eh
Electronic Energy	-3333.28061483	Eh
One Electron Energy	-5608.58631878	Eh
Two Electron Energy	2275.30570395	Eh
Potential Energy	-3289.69199852	Eh
Kinetic Energy	1642.59737701	Eh
Virial Ratio	2.00273789
Dispersion correction	-0.018652792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.64384	16.18975	0.54591
y	17.45610	-15.84757	1.60853
z	7.38710	-8.88004	-1.49294
μ [Debye]			5.74821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09462152	Eh
Final Single Point Energy	-1647.11327431
CPCM Dielectric	-0.02655642	Eh
Nuclear Repulsion	1686.18599331	Eh
Dispersion correction	-0.018652792	Eh

Report data

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