imazalil_CONF15_gas

Title:	imazalil_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437179
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_CONF15_gas
Cl	0.494429	-1.073700	-2.214016
Cl	5.187638	-0.480735	0.285538
O	-1.233240	1.124435	1.183258
N	-2.878335	-1.166449	0.619916
N	-4.991420	-0.709006	1.055274
C	-0.810766	0.124760	0.299639
C	-1.447120	-1.189488	0.757762
C	0.694219	-0.013969	0.275923
C	1.371607	-0.554695	-0.811207
C	1.455613	0.362252	1.377232
C	-3.587766	-1.487542	-0.506923
C	-3.774962	-0.693708	1.519380
C	-1.504046	2.372318	0.574407
C	2.749324	-0.701496	-0.824578
C	2.832165	0.222741	1.396244
C	3.472076	-0.306633	0.287567
C	-4.888440	-1.201896	-0.210999
C	-0.296856	3.002274	-0.047287
C	-0.215882	3.320334	-1.331780
H	-1.167653	0.334884	-0.717379
H	-1.049195	-2.021164	0.175794
H	-1.188310	-1.375667	1.801828
H	0.956477	0.786626	2.237854
H	-3.113554	-1.891416	-1.385962
H	-3.475238	-0.355261	2.499286
H	-2.299415	2.267588	-0.175064
H	-1.894664	3.004708	1.374643
H	3.247722	-1.115685	-1.689364
H	3.402015	0.524863	2.263565
H	-5.754418	-1.333798	-0.840066
H	0.543307	3.201524	0.610385
H	0.665263	3.788735	-1.747984
H	-1.032916	3.129911	-2.017561

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	1.733978
Cl2	C16	1.724375
O3	C13	1.414655
O3	C6	1.399506
N4	C7	1.438022
N4	C11	1.369730
N4	C12	1.355160
N5	C12	1.302075
N5	C17	1.362715
C6	C8	1.511552
C6	H20	1.098110
C6	C7	1.530383
C7	H21	1.090283
C7	H22	1.091659
C8	C9	1.390356
C8	C10	1.390735
C9	C14	1.385581
C10	C15	1.383734
C10	H23	1.081619
C11	H24	1.077358
C11	C17	1.364155
C12	H25	1.079165
C13	H26	1.097856
C13	H27	1.092189
C13	C18	1.496882
C14	H28	1.080652
C14	C16	1.383891
C15	H29	1.080857
C15	C16	1.385239
C17	H30	1.078444
C18	H31	1.085406
C18	C19	1.325761
C19	H33	1.083559
C19	H32	1.081222

Total SCF energy

	Value	Units
Total Energy	-1647.08386122	Eh
Nuclear Repulsion	1654.78231197	Eh
Electronic Energy	-3301.86617319	Eh
One Electron Energy	-5545.57310952	Eh
Two Electron Energy	2243.70693633	Eh
Potential Energy	-3289.71174302	Eh
Kinetic Energy	1642.62788180	Eh
Virial Ratio	2.00271271
Dispersion correction	-0.017842690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.51185	20.81883	1.30698
y	11.02383	-10.68816	0.33567
z	4.52146	-4.76212	-0.24066
μ [Debye]			3.48401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08386122	Eh
Final Single Point Energy	-1647.10170391
Nuclear Repulsion	1654.78231197	Eh
Dispersion correction	-0.017842690	Eh

Report data

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