azaconazole_CONF7_gas

Title:	azaconazole_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438786
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF7_gas
Cl	0.780330	-0.752926	2.227678
Cl	4.465424	-2.595394	-1.144760
O	-1.423751	0.405865	-1.534928
O	-1.630233	-0.371137	0.564710
N	-1.745075	2.411890	0.500069
N	-2.328352	3.169228	-0.434604
N	-3.624575	3.040134	1.392227
C	-0.769976	0.305686	-0.301183
C	-0.514793	1.716609	0.252034
C	0.549793	-0.436995	-0.483675
C	-2.700483	-0.192492	-1.439058
C	-2.552123	-1.091144	-0.224830
C	1.293951	-0.935811	0.584990
C	1.070950	-0.617557	-1.761275
C	2.494772	-1.601075	0.388015
C	2.268981	-1.274002	-1.982334
C	-2.538004	2.338291	1.580277
C	2.973813	-1.767778	-0.899037
C	-3.448272	3.525919	0.144224
H	0.064847	2.288623	-0.470464
H	0.055652	1.665079	1.178538
H	-2.912675	-0.739842	-2.358254
H	-3.472658	0.569653	-1.296553
H	-3.472764	-1.220811	0.342986
H	-2.158875	-2.078957	-0.492601
H	0.521056	-0.236200	-2.609332
H	3.047020	-1.984004	1.234276
H	2.646574	-1.400720	-2.987000
H	-2.279415	1.773926	2.462489
H	-4.161638	4.168957	-0.347044

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	C13	1.730803
Cl2	C18	1.723436
O3	C8	1.399852
O3	C11	1.413247
O4	C8	1.395673
O4	C12	1.411263
N5	C17	1.342014
N5	N6	1.336932
N5	C9	1.434758
N6	C19	1.310149
N7	C17	1.307128
N7	C19	1.350771
C8	C9	1.536838
C8	C10	1.525342
C9	H20	1.088662
C9	H21	1.089253
C10	C14	1.391571
C10	C13	1.394501
C11	H23	1.094270
C11	H22	1.090660
C11	C12	1.517872
C12	H25	1.096412
C12	H24	1.089407
C13	C15	1.386848
C14	H26	1.080286
C14	C16	1.383859
C15	C18	1.383392
C15	H27	1.080634
C16	C18	1.383523
C16	H28	1.080735
C17	H29	1.078737
C19	H30	1.078765

Total SCF energy

	Value	Units
Total Energy	-1699.06166842	Eh
Nuclear Repulsion	1722.78090200	Eh
Electronic Energy	-3421.84257042	Eh
One Electron Energy	-5755.17356249	Eh
Two Electron Energy	2333.33099206	Eh
Potential Energy	-3393.65289629	Eh
Kinetic Energy	1694.59122787	Eh
Virial Ratio	2.00263806
Dispersion correction	-0.016456841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.36349	18.57856	0.21507
y	7.04464	-7.99374	-0.94911
z	-6.16930	5.65922	-0.51008
μ [Debye]			2.79279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.06166842	Eh
Final Single Point Energy	-1699.07812526
Nuclear Repulsion	1722.780902	Eh
Dispersion correction	-0.016456841	Eh

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