azaconazole_CONF2_gas

Title:	azaconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210715
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF2_gas
Cl	0.000080	-0.381565	2.038135
Cl	4.465414	-1.007619	-0.770945
O	-2.044677	-0.841517	-1.952646
O	-2.234947	-0.850740	0.251969
N	-1.487536	1.970657	0.304079
N	-0.291136	2.563852	0.364182
N	-1.412746	2.860662	2.283248
C	-1.535934	-0.252198	-0.787949
C	-1.899457	1.232546	-0.854255
C	-0.024503	-0.475347	-0.704504
C	-2.333417	-2.190238	-1.637237
C	-2.359806	-2.211312	-0.096556
C	0.715821	-0.527283	0.475136
C	0.680192	-0.584509	-1.901680
C	2.094215	-0.695362	0.455405
C	2.051917	-0.746586	-1.945553
C	-2.140816	2.153172	1.461573
C	2.753464	-0.802595	-0.753947
C	-0.289171	3.080393	1.567648
H	-2.981954	1.315224	-0.962867
H	-1.432265	1.685340	-1.727430
H	-1.568749	-2.863199	-2.035797
H	-3.292243	-2.451729	-2.086971
H	-3.293991	-2.589923	0.317729
H	-1.534950	-2.803665	0.312807
H	0.135398	-0.542367	-2.834837
H	2.644336	-0.733603	1.384596
H	2.566176	-0.826881	-2.892589
H	-3.125459	1.755685	1.651681
H	0.550208	3.645084	1.941368

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	1.725249
Cl2	C18	1.724267
O3	C11	1.414886
O3	C8	1.400941
O4	C12	1.410041
O4	C8	1.388633
N5	C9	1.433954
N5	C17	1.341596
N5	N6	1.336737
N6	C19	1.309637
N7	C19	1.350106
N7	C17	1.306054
C8	C10	1.530092
C8	C9	1.530036
C9	H20	1.091069
C9	H21	1.088910
C10	C13	1.393674
C10	C14	1.393464
C11	C12	1.541051
C11	H22	1.093821
C11	H23	1.090865
C12	H25	1.094919
C12	H24	1.089807
C13	C15	1.388744
C14	C16	1.381964
C14	H26	1.081369
C15	C18	1.381536
C15	H27	1.080505
C16	C18	1.383918
C16	H28	1.080642
C17	H29	1.078730
C19	H30	1.078471

Total SCF energy

	Value	Units
Total Energy	-1699.05799645	Eh
Nuclear Repulsion	1780.52623217	Eh
Electronic Energy	-3479.58422862	Eh
One Electron Energy	-5871.14710359	Eh
Two Electron Energy	2391.56287497	Eh
Potential Energy	-3393.65788600	Eh
Kinetic Energy	1694.59988955	Eh
Virial Ratio	2.00263077
Dispersion correction	-0.017646331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.86711	15.96549	-0.90161
y	-2.22026	0.93640	-1.28386
z	-8.09460	6.94942	-1.14518
μ [Debye]			4.93700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.05799645	Eh
Nuclear Repulsion	1780.52623217	Eh
Dispersion correction	-0.017646331	Eh

Report data

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