imazalil_CONF23_gas

Title:	imazalil_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437173
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_CONF23_gas
Cl	0.661351	-0.256465	-3.124916
Cl	3.827020	-2.329085	0.654398
O	-1.218196	2.028636	0.116366
N	-2.421561	-0.615091	0.308967
N	-2.308772	-2.275349	1.758924
C	-0.954674	1.029246	-0.825312
C	-2.191859	0.130199	-0.898693
C	0.271988	0.215748	-0.477884
C	1.052804	-0.412000	-1.441319
C	0.617448	0.011316	0.855181
C	-2.936074	-0.139793	1.486206
C	-2.054378	-1.901126	0.539424
C	-0.334345	3.128828	0.059574
C	2.148698	-1.193315	-1.109586
C	1.701156	-0.767191	1.217154
C	2.466052	-1.361344	0.226648
C	-2.860223	-1.183658	2.361473
C	-0.680635	4.071359	1.162140
C	-0.931312	5.359978	0.984384
H	-0.826829	1.472026	-1.823488
H	-3.066837	0.743311	-1.121556
H	-2.070184	-0.573704	-1.722895
H	0.014230	0.465112	1.630685
H	-3.300182	0.867507	1.588560
H	-1.607409	-2.512689	-0.230718
H	0.706544	2.794949	0.173859
H	-0.404103	3.633481	-0.914028
H	2.740649	-1.663172	-1.881865
H	1.941809	-0.918763	2.259595
H	-3.180782	-1.207727	3.390948
H	-0.693352	3.649814	2.162295
H	-1.144593	6.015746	1.817073
H	-0.931654	5.813130	0.000544

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	1.735490
Cl2	C16	1.723870
O3	C6	1.398207
O3	C13	1.412388
N4	C7	1.437589
N4	C11	1.369863
N4	C12	1.357137
N5	C17	1.363434
N5	C12	1.300746
C6	H20	1.099433
C6	C7	1.531110
C6	C8	1.512344
C7	H21	1.091403
C7	H22	1.090685
C8	C10	1.392192
C8	C9	1.389945
C9	C14	1.386176
C10	H23	1.082224
C10	C15	1.382578
C11	C17	1.364368
C11	H24	1.075967
C12	H25	1.080236
C13	H26	1.099084
C13	H27	1.098837
C13	C18	1.491286
C14	C16	1.383643
C14	H28	1.080549
C15	C16	1.385347
C15	H29	1.080542
C17	H30	1.078497
C18	H31	1.085436
C18	C19	1.324755
C19	H32	1.081153
C19	H33	1.083184

Total SCF energy

	Value	Units
Total Energy	-1647.08364849	Eh
Nuclear Repulsion	1673.29752194	Eh
Electronic Energy	-3320.38117043	Eh
One Electron Energy	-5582.75693009	Eh
Two Electron Energy	2262.37575965	Eh
Potential Energy	-3289.70616221	Eh
Kinetic Energy	1642.62251372	Eh
Virial Ratio	2.00271586
Dispersion correction	-0.018069104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.34295	17.40180	0.05884
y	20.81022	-19.26682	1.54340
z	8.38750	-9.18054	-0.79303
μ [Debye]			4.41310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08364849	Eh
Final Single Point Energy	-1647.10171759
Nuclear Repulsion	1673.29752194	Eh
Dispersion correction	-0.018069104	Eh

Report data

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