imazalil_CONF22_gas

Title:	imazalil_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437174
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_CONF22_gas
Cl	0.245793	-0.143140	-3.236547
Cl	3.865913	-2.254567	0.086992
O	-1.250632	2.038491	0.276022
N	-2.403831	-0.626506	0.470218
N	-2.683441	-1.157424	2.592987
C	-1.082611	1.088199	-0.734912
C	-2.314461	0.179351	-0.717944
C	0.181229	0.276559	-0.553904
C	0.841563	-0.327199	-1.617153
C	0.689051	0.053701	0.722840
C	-1.976969	-1.920653	0.610119
C	-2.810333	-0.219015	1.699444
C	-0.379025	3.146445	0.186322
C	1.974527	-1.105427	-1.436940
C	1.815532	-0.719666	0.934233
C	2.455153	-1.292320	-0.153041
C	-2.165015	-2.226868	1.925034
C	-0.719642	4.105668	1.276516
C	0.166096	4.588415	2.135387
H	-1.062165	1.579291	-1.718866
H	-3.211990	0.793755	-0.808917
H	-2.284458	-0.480088	-1.585138
H	0.184289	0.490955	1.574536
H	-1.587312	-2.488275	-0.218119
H	-3.189724	0.775375	1.876308
H	0.672266	2.842175	0.263636
H	-0.499566	3.634206	-0.793071
H	2.469970	-1.557115	-2.284396
H	2.186220	-0.882566	1.936130
H	-1.956319	-3.159768	2.423929
H	-1.755449	4.425244	1.327869
H	-0.111859	5.307594	2.893288
H	1.205673	4.285273	2.114691

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	1.735297
Cl2	C16	1.724465
O3	C6	1.397596
O3	C13	1.412553
N4	C7	1.438444
N4	C12	1.357310
N4	C11	1.369890
N5	C12	1.301972
N5	C17	1.363318
C6	C7	1.530930
C6	H20	1.099889
C6	C8	1.512883
C7	H21	1.091479
C7	H22	1.089856
C8	C10	1.391986
C8	C9	1.389627
C9	C14	1.386262
C10	H23	1.082295
C10	C15	1.382658
C11	H24	1.077036
C11	C17	1.363133
C12	H25	1.078902
C13	H27	1.100750
C13	H26	1.097165
C13	C18	1.491527
C14	C16	1.383592
C14	H28	1.080587
C15	C16	1.385356
C15	H29	1.080622
C17	H30	1.078310
C18	H31	1.085201
C18	C19	1.324853
C19	H33	1.083071
C19	H32	1.081153

Total SCF energy

	Value	Units
Total Energy	-1647.08337634	Eh
Nuclear Repulsion	1677.64742737	Eh
Electronic Energy	-3324.73080372	Eh
One Electron Energy	-5591.44913724	Eh
Two Electron Energy	2266.71833352	Eh
Potential Energy	-3289.70777806	Eh
Kinetic Energy	1642.62440172	Eh
Virial Ratio	2.00271454
Dispersion correction	-0.018149175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.14891	14.43020	0.28129
y	17.63430	-16.68728	0.94703
z	11.02605	-12.19802	-1.17197
μ [Debye]			3.89609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08337634	Eh
Final Single Point Energy	-1647.10152552
Nuclear Repulsion	1677.64742737	Eh
Dispersion correction	-0.018149175	Eh

Report data

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