imazalil_CONF2_gas

Title:	imazalil_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212630
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF2_gas
Cl	-0.439626	-0.377881	-2.054290
Cl	4.110953	-1.722492	0.397139
O	-1.010564	2.477218	1.176666
N	-2.400556	-0.864107	0.743607
N	-3.283154	-2.401187	-0.571647
C	-1.131029	1.248486	0.510388
C	-2.154051	0.433203	1.313732
C	0.191422	0.520659	0.428518
C	0.574332	-0.250036	-0.662793
C	1.061975	0.572730	1.513195
C	-1.675165	-2.009526	0.938814
C	-3.348396	-1.162944	-0.180008
C	-0.684207	3.566000	0.336676
C	1.776599	-0.941057	-0.683890
C	2.265576	-0.108197	1.521282
C	2.614540	-0.864535	0.413564
C	-2.240477	-2.941826	0.119362
C	0.637579	3.428670	-0.352659
C	0.777462	3.434526	-1.670885
H	-1.531261	1.395541	-0.500900
H	-1.807537	0.316209	2.342225
H	-3.095559	0.983231	1.352741
H	0.793837	1.174252	2.372257
H	-0.845982	-2.056652	1.624365
H	-4.066442	-0.429686	-0.517457
H	-1.472133	3.721604	-0.413474
H	-0.681090	4.441780	0.989762
H	2.049371	-1.532551	-1.546045
H	2.925654	-0.050105	2.375186
H	-1.952483	-3.973503	-0.004390
H	1.512162	3.326445	0.281529
H	1.747933	3.349427	-2.139753
H	-0.073947	3.524131	-2.334908

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	1.726476
Cl2	C16	1.724996
O3	C13	1.413343
O3	C6	1.402933
N4	C7	1.438339
N4	C11	1.369775
N4	C12	1.356749
N5	C17	1.362703
N5	C12	1.300340
C6	C7	1.535129
C6	C8	1.511725
C6	H20	1.097504
C7	H21	1.091585
C7	H22	1.091096
C8	C10	1.391797
C8	C9	1.389802
C9	C14	1.386867
C10	C15	1.382889
C10	H23	1.082457
C11	C17	1.363914
C11	H24	1.076915
C12	H25	1.080338
C13	C18	1.497051
C13	H26	1.098984
C13	H27	1.092484
C14	C16	1.382898
C14	H28	1.080547
C15	C16	1.385952
C15	H29	1.080847
C17	H30	1.078245
C18	C19	1.325640
C18	H31	1.085145
C19	H33	1.083445
C19	H32	1.081154

Total SCF energy

	Value	Units
Total Energy	-1647.07979646	Eh
Nuclear Repulsion	1719.28198909	Eh
Electronic Energy	-3366.36178555	Eh
One Electron Energy	-5674.94996046	Eh
Two Electron Energy	2308.58817491	Eh
Potential Energy	-3289.71673668	Eh
Kinetic Energy	1642.63694022	Eh
Virial Ratio	2.00270471
Dispersion correction	-0.019984678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.48600	12.01550	0.52950
y	16.40080	-14.85461	1.54618
z	5.56731	-4.86847	0.69884
μ [Debye]			4.51799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.07979646	Eh
Final Single Point Energy	-1647.09978114
Nuclear Repulsion	1719.28198909	Eh
Dispersion correction	-0.019984678	Eh

Report data

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