imazalil_CONF54_gas

Title:	imazalil_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437161
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_CONF54_gas
Cl	0.538727	-1.207621	-2.237794
Cl	5.230220	-0.671052	0.273295
O	-1.086966	1.243346	1.047601
N	-2.852533	-0.980063	0.576122
N	-4.905165	-0.434002	1.172924
C	-0.732004	0.203725	0.176584
C	-1.419202	-1.090145	0.635296
C	0.763787	0.002376	0.183227
C	1.423861	-0.642678	-0.857725
C	1.534933	0.427578	1.260514
C	-3.624302	-1.072384	-0.551127
C	-3.675612	-0.582761	1.576492
C	-2.006205	2.181204	0.541379
C	2.793156	-0.854509	-0.845094
C	2.903706	0.227039	1.301620
C	3.525517	-0.414871	0.243512
C	-4.886886	-0.736724	-0.155476
C	-1.414221	3.193604	-0.388118
C	-0.127425	3.361947	-0.657378
H	-1.053106	0.428405	-0.848200
H	-1.098108	-1.932567	0.021996
H	-1.126077	-1.308109	1.663662
H	1.053463	0.942052	2.080445
H	-3.217049	-1.374890	-1.501642
H	-3.314048	-0.420570	2.580779
H	-2.853841	1.687509	0.046956
H	-2.430486	2.692248	1.410745
H	3.277636	-1.351144	-1.673512
H	3.481576	0.570339	2.147971
H	-5.782251	-0.707979	-0.755945
H	-2.146286	3.840785	-0.862344
H	0.198595	4.128856	-1.345933
H	0.648666	2.755651	-0.210168

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	1.734132
Cl2	C16	1.724102
O3	C6	1.401956
O3	C13	1.407423
N4	C12	1.355009
N4	C7	1.438769
N4	C11	1.369248
N5	C12	1.302612
N5	C17	1.362579
C6	C8	1.509297
C6	H20	1.097164
C6	C7	1.535173
C7	H21	1.090373
C7	H22	1.091314
C8	C9	1.391177
C8	C10	1.391406
C9	C14	1.385641
C10	C15	1.383996
C10	H23	1.081103
C11	H24	1.077425
C11	C17	1.365037
C12	H25	1.079642
C13	H27	1.094065
C13	C18	1.496450
C13	H26	1.098488
C14	H28	1.080576
C14	C16	1.383726
C15	H29	1.080786
C15	C16	1.385023
C17	H30	1.078456
C18	H31	1.086118
C18	C19	1.325400
C19	H33	1.081623
C19	H32	1.080993

Total SCF energy

	Value	Units
Total Energy	-1647.08352800	Eh
Nuclear Repulsion	1656.90328673	Eh
Electronic Energy	-3303.98681472	Eh
One Electron Energy	-5549.69917619	Eh
Two Electron Energy	2245.71236147	Eh
Potential Energy	-3289.69775065	Eh
Kinetic Energy	1642.61422265	Eh
Virial Ratio	2.00272085
Dispersion correction	-0.018227579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.43937	22.32477	0.88539
y	12.07914	-11.99578	0.08336
z	5.10608	-5.37740	-0.27132
μ [Debye]			2.36331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.083528	Eh
Final Single Point Energy	-1647.10175558
Nuclear Repulsion	1656.90328673	Eh
Dispersion correction	-0.018227579	Eh

Report data

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