imazalil_CONF67_gas

Title:	imazalil_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437154
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_CONF67_gas
Cl	0.739623	-1.604684	-1.919186
Cl	5.289950	-0.982501	0.824146
O	-0.905840	1.485108	0.770399
N	-2.810727	-0.649819	0.398381
N	-4.677314	-0.753238	-0.774688
C	-0.561807	0.296269	0.120714
C	-1.418343	-0.821453	0.717198
C	0.910265	-0.019087	0.277922
C	1.581340	-0.875329	-0.589642
C	1.641792	0.522965	1.329060
C	-3.714820	0.157152	1.033457
C	-3.444760	-1.161927	-0.686979
C	-0.893721	2.639435	-0.050329
C	2.924206	-1.179085	-0.436285
C	2.983371	0.235085	1.510636
C	3.617737	-0.615977	0.621027
C	-4.858752	0.072097	0.295290
C	-2.187852	2.817232	-0.780006
C	-2.887505	3.942370	-0.774011
H	-0.796251	0.351282	-0.951279
H	-1.091464	-1.788651	0.334595
H	-1.289331	-0.844293	1.800788
H	1.148834	1.194979	2.017979
H	-3.464846	0.713309	1.919728
H	-2.950483	-1.840646	-1.367128
H	-0.709821	3.494191	0.603668
H	-0.054596	2.594903	-0.757961
H	3.419025	-1.841618	-1.131885
H	3.530568	0.670497	2.334723
H	-5.802202	0.559957	0.481179
H	-2.554720	1.967310	-1.348814
H	-3.809074	4.037160	-1.330866
H	-2.567294	4.813444	-0.214877

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	1.734397
Cl2	C16	1.723918
O3	C6	1.397779
O3	C13	1.416408
N4	C11	1.368177
N4	C7	1.438692
N4	C12	1.357298
N5	C12	1.301503
N5	C17	1.363433
C6	H20	1.098708
C6	C8	1.513658
C6	C7	1.529297
C7	H21	1.090278
C7	H22	1.091482
C8	C9	1.391459
C8	C10	1.390627
C9	C14	1.385307
C10	H23	1.081305
C10	C15	1.384081
C11	H24	1.075767
C11	C17	1.364077
C12	H25	1.080542
C13	H26	1.091851
C13	H27	1.098570
C13	C18	1.496267
C14	H28	1.080581
C14	C16	1.384191
C15	C16	1.384966
C15	H29	1.080799
C17	H30	1.078267
C18	C19	1.324947
C18	H31	1.086509
C19	H33	1.083483
C19	H32	1.080908

Total SCF energy

	Value	Units
Total Energy	-1647.08223304	Eh
Nuclear Repulsion	1639.23818290	Eh
Electronic Energy	-3286.32041593	Eh
One Electron Energy	-5514.41627456	Eh
Two Electron Energy	2228.09585863	Eh
Potential Energy	-3289.70303450	Eh
Kinetic Energy	1642.62080146	Eh
Virial Ratio	2.00271604
Dispersion correction	-0.017550971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.14111	25.34458	1.20347
y	16.74166	-16.12890	0.61276
z	3.66034	-2.99825	0.66209
μ [Debye]			3.82300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08223304	Eh
Final Single Point Energy	-1647.09978401
Nuclear Repulsion	1639.2381829	Eh
Dispersion correction	-0.017550971	Eh

Report data

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