azaconazole_CONF3_gas

Title:	azaconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438788
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_CONF3_gas
Cl	-0.129505	-1.846827	2.144467
Cl	4.161390	-0.832991	-0.841808
O	-2.409103	0.061010	-1.243094
O	-2.441115	-1.495757	0.335259
N	-1.460658	1.991843	0.716455
N	-0.299272	2.310443	1.296249
N	-0.862424	3.854348	-0.228703
C	-1.806523	-0.315794	-0.035205
C	-2.120852	0.751415	1.015045
C	-0.301653	-0.493152	-0.224471
C	-2.761194	-1.125783	-1.929617
C	-2.640122	-2.222011	-0.855879
C	0.510322	-1.149863	0.697957
C	0.321751	0.073221	-1.331582
C	1.879272	-1.261833	0.511201
C	1.686639	-0.019663	-1.537924
C	-1.777814	2.921154	-0.198451
C	2.458327	-0.696014	-0.610439
C	0.020926	3.432239	0.701443
H	-1.786764	0.424794	1.997300
H	-3.200584	0.904160	1.050753
H	-2.089511	-1.310542	-2.772937
H	-3.775750	-1.014040	-2.315375
H	-3.540967	-2.825628	-0.747264
H	-1.796886	-2.890262	-1.059061
H	-0.274866	0.615483	-2.051429
H	2.485079	-1.779215	1.241165
H	2.141970	0.434627	-2.406253
H	-2.670775	2.875127	-0.801671
H	0.921214	3.970950	0.951370

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	1.728447
Cl2	C18	1.724157
O3	C8	1.401456
O3	C11	1.415542
O4	C8	1.390059
O4	C12	1.409205
N5	C9	1.436549
N5	C17	1.342110
N5	N6	1.336594
N6	C19	1.309484
N7	C19	1.350428
N7	C17	1.307557
C8	C9	1.529955
C8	C10	1.527060
C9	H20	1.087714
C9	H21	1.091067
C10	C13	1.393358
C10	C14	1.391081
C11	H22	1.093838
C11	H23	1.091155
C11	C12	1.539249
C12	H25	1.094938
C12	H24	1.089804
C13	C15	1.386160
C14	C16	1.383519
C14	H26	1.080824
C15	H27	1.080525
C15	C18	1.383305
C16	H28	1.080602
C16	C18	1.383178
C17	H29	1.078597
C19	H30	1.078514

Total SCF energy

	Value	Units
Total Energy	-1699.06081948	Eh
Nuclear Repulsion	1766.34839919	Eh
Electronic Energy	-3465.40921868	Eh
One Electron Energy	-5842.58356540	Eh
Two Electron Energy	2377.17434672	Eh
Potential Energy	-3393.65349271	Eh
Kinetic Energy	1694.59267323	Eh
Virial Ratio	2.00263671
Dispersion correction	-0.017512310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.23454	16.16215	-1.07239
y	3.20573	-4.32655	-1.12082
z	-8.34198	7.53404	-0.80794
μ [Debye]			4.44561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.06081948	Eh
Final Single Point Energy	-1699.07833179
Nuclear Repulsion	1766.34839919	Eh
Dispersion correction	-0.017512310	Eh

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