azaconazole_CONF12_gas

Title:	azaconazole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210721
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF12_gas
Cl	1.464369	1.169118	-1.653508
Cl	4.367416	-3.017511	-0.099500
O	-1.303486	0.370497	-1.101600
O	-1.821031	-0.751296	0.776497
N	-1.848986	2.109874	1.025400
N	-2.807936	1.977550	1.946535
N	-3.420491	3.467192	0.384763
C	-0.839852	0.037278	0.179249
C	-0.665810	1.298941	1.038962
C	0.484887	-0.711379	0.075862
C	-2.577250	-0.210713	-1.302476
C	-2.615093	-1.303858	-0.250500
C	1.550315	-0.280037	-0.712968
C	0.673930	-1.869308	0.823259
C	2.743782	-0.983685	-0.770610
C	1.854723	-2.589980	0.780851
C	-2.234718	2.997849	0.095749
C	2.885775	-2.140273	-0.024540
C	-3.726966	2.809897	1.524596
H	0.171422	1.890045	0.669825
H	-0.451646	1.016761	2.068748
H	-2.641835	-0.590049	-2.323035
H	-3.370462	0.528856	-1.151081
H	-3.610700	-1.500403	0.145173
H	-2.189325	-2.242943	-0.624187
H	-0.128270	-2.219525	1.457380
H	3.552489	-0.628815	-1.393324
H	1.969424	-3.489419	1.368884
H	-1.624248	3.264348	-0.752881
H	-4.649591	2.958552	2.063323

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	1.729755
Cl2	C18	1.723492
O3	C11	1.414437
O3	C8	1.402343
O4	C12	1.410880
O4	C8	1.393293
N5	C9	1.434469
N5	C17	1.342214
N5	N6	1.336258
N6	C19	1.309752
N7	C19	1.350993
N7	C17	1.307620
C8	C9	1.536617
C8	C10	1.525159
C9	H20	1.089322
C9	H21	1.089014
C10	C13	1.394075
C10	C14	1.391093
C11	C12	1.517581
C11	H23	1.095020
C11	H22	1.090691
C12	H25	1.096723
C12	H24	1.089229
C13	C15	1.386653
C14	C16	1.383994
C14	H26	1.080873
C15	C18	1.383647
C15	H27	1.080607
C16	C18	1.383459
C16	H28	1.080708
C17	H29	1.078827
C19	H30	1.078685

Total SCF energy

	Value	Units
Total Energy	-1699.06141957	Eh
Nuclear Repulsion	1723.18700746	Eh
Electronic Energy	-3422.24842702	Eh
One Electron Energy	-5755.94827866	Eh
Two Electron Energy	2333.69985163	Eh
Potential Energy	-3393.65097662	Eh
Kinetic Energy	1694.58955706	Eh
Virial Ratio	2.00263891
Dispersion correction	-0.016459091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.11257	20.31699	0.20442
y	1.62327	-2.71676	-1.09349
z	3.83383	-4.11407	-0.28024
μ [Debye]			2.91593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.06141957	Eh
Nuclear Repulsion	1723.18700746	Eh
Dispersion correction	-0.016459091	Eh

Report data

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