imazalil_CONF90_gas

Title:	imazalil_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212585
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_CONF90_gas
Cl	0.531171	-1.858750	-1.950349
Cl	5.236549	-0.926891	0.418692
O	-1.004628	1.442881	0.539879
N	-2.866665	-0.759695	0.571990
N	-4.934645	-0.002420	0.683302
C	-0.673482	0.197633	0.000593
C	-1.449297	-0.854038	0.794963
C	0.812364	-0.079673	0.079449
C	1.443356	-0.998382	-0.752991
C	1.598352	0.560958	1.031578
C	-3.578456	-1.423302	-0.392575
C	-3.733589	0.088952	1.177364
C	-0.850618	2.523539	-0.358578
C	2.799316	-1.267806	-0.661696
C	2.954461	0.311248	1.148562
C	3.547832	-0.603908	0.294846
C	-4.851234	-0.942674	-0.299807
C	-1.072023	3.796697	0.385002
C	-1.984970	4.696625	0.051771
H	-0.996740	0.132833	-1.048376
H	-1.117089	-1.853971	0.516546
H	-1.237486	-0.731207	1.859102
H	1.134343	1.278713	1.694632
H	-3.125673	-2.164983	-1.029310
H	-3.424650	0.750876	1.971432
H	0.159961	2.520918	-0.791476
H	-1.561729	2.434895	-1.189691
H	3.261695	-1.982946	-1.326919
H	3.544130	0.823542	1.895546
H	-5.711451	-1.230371	-0.883069
H	-0.416384	3.978679	1.230274
H	-2.096183	5.621850	0.599866
H	-2.661205	4.542020	-0.779296

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	1.733776
Cl2	C16	1.723781
O3	C13	1.413777
O3	C6	1.396828
N4	C7	1.437898
N4	C11	1.370185
N4	C12	1.355816
N5	C17	1.362915
N5	C12	1.301915
C6	C7	1.529354
C6	C8	1.513557
C6	H20	1.099559
C7	H22	1.091945
C7	H21	1.089837
C8	C9	1.391091
C8	C10	1.390947
C9	C14	1.385479
C10	C15	1.383861
C10	H23	1.081720
C11	C17	1.363662
C11	H24	1.077281
C12	H25	1.078949
C13	C18	1.490927
C13	H26	1.099399
C13	H27	1.097399
C14	C16	1.384200
C14	H28	1.080621
C15	C16	1.385074
C15	H29	1.080805
C17	H30	1.078396
C18	C19	1.324532
C18	H31	1.085110
C19	H33	1.082529
C19	H32	1.081119

Total SCF energy

	Value	Units
Total Energy	-1647.08407132	Eh
Nuclear Repulsion	1624.05711862	Eh
Electronic Energy	-3271.14118994	Eh
One Electron Energy	-5484.00570069	Eh
Two Electron Energy	2212.86451075	Eh
Potential Energy	-3289.70726246	Eh
Kinetic Energy	1642.62319114	Eh
Virial Ratio	2.00271571
Dispersion correction	-0.016401611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.31714	22.73009	1.41295
y	17.00317	-16.85888	0.14429
z	4.45727	-4.59139	-0.13412
μ [Debye]			3.62618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08407132	Eh
Final Single Point Energy	-1647.10047293
Nuclear Repulsion	1624.05711862	Eh
Dispersion correction	-0.016401611	Eh

Report data

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