imazalil_CONF3_gas

Title:	imazalil_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437170
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_CONF3_gas
Cl	0.296183	0.662857	-2.919684
Cl	3.882436	-2.059526	-0.032705
O	-1.496365	1.783777	0.917424
N	-2.527943	-0.887823	0.457293
N	-2.921836	-1.856386	2.400149
C	-1.243312	1.102029	-0.280221
C	-2.416335	0.149321	-0.533361
C	0.060711	0.339446	-0.234173
C	0.814391	0.077206	-1.370952
C	0.517671	-0.188281	0.969847
C	-2.010745	-2.153704	0.376271
C	-3.056068	-0.765882	1.701599
C	-0.980986	3.098777	0.967757
C	1.991646	-0.653274	-1.325232
C	1.684201	-0.926364	1.046595
C	2.419112	-1.148998	-0.106516
C	-2.270333	-2.732142	1.583177
C	0.510649	3.177724	0.871784
C	1.147520	3.870217	-0.062111
H	-1.225164	1.805533	-1.123591
H	-3.343886	0.724075	-0.559132
H	-2.295540	-0.313732	-1.513032
H	-0.056446	-0.018579	1.870958
H	-1.515138	-2.515212	-0.508912
H	-3.529204	0.144701	2.034835
H	-1.430196	3.717566	0.178291
H	-1.317475	3.501251	1.925872
H	2.562486	-0.830218	-2.225486
H	2.014165	-1.330128	1.993146
H	-2.024798	-3.731848	1.904300
H	1.078124	2.641730	1.625297
H	2.226671	3.924383	-0.093028
H	0.613901	4.409870	-0.835551

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	1.734963
Cl2	C16	1.725058
O3	C13	1.413285
O3	C6	1.401132
N4	C11	1.369859
N4	C12	1.357234
N4	C7	1.438582
N5	C17	1.363396
N5	C12	1.301994
C6	C7	1.532226
C6	H20	1.098417
C6	C8	1.511334
C7	H21	1.091493
C7	H22	1.090305
C8	C9	1.388910
C8	C10	1.391752
C9	C14	1.386225
C10	C15	1.382552
C10	H23	1.081855
C11	C17	1.363304
C11	H24	1.076969
C12	H25	1.078919
C13	C18	1.496803
C13	H26	1.099066
C13	H27	1.092334
C14	H28	1.080567
C14	C16	1.383379
C15	H29	1.080676
C15	C16	1.385397
C17	H30	1.078341
C18	H31	1.084942
C18	C19	1.325636
C19	H32	1.080952
C19	H33	1.083598

Total SCF energy

	Value	Units
Total Energy	-1647.08162354	Eh
Nuclear Repulsion	1703.86556813	Eh
Electronic Energy	-3350.94719167	Eh
One Electron Energy	-5644.03137949	Eh
Two Electron Energy	2293.08418781	Eh
Potential Energy	-3289.71600603	Eh
Kinetic Energy	1642.63438249	Eh
Virial Ratio	2.00270738
Dispersion correction	-0.019495971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.58917	13.85597	0.26680
y	13.55447	-12.29127	1.26320
z	8.44627	-9.46448	-1.01820
μ [Debye]			4.17937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08162354	Eh
Final Single Point Energy	-1647.10111951
Nuclear Repulsion	1703.86556813	Eh
Dispersion correction	-0.019495971	Eh

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