azaconazole_CONF13_gas

Title:	azaconazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210720
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF13_gas
Cl	-0.058637	-1.714138	2.152293
Cl	4.205869	-0.643172	-0.853664
O	-2.388293	-0.132785	-1.371192
O	-2.354056	-1.609332	0.283362
N	-1.438256	1.885803	0.705403
N	-1.675923	2.728399	-0.302872
N	0.114601	3.396830	0.872495
C	-1.794502	-0.405914	-0.138044
C	-2.192764	0.676717	0.872476
C	-0.275177	-0.497765	-0.289137
C	-2.661579	-1.370230	-1.998842
C	-2.483261	-2.403667	-0.873656
C	0.559327	-1.070330	0.668275
C	0.332504	0.062440	-1.409027
C	1.934736	-1.122434	0.499653
C	1.702669	0.029458	-1.597440
C	-0.358274	2.293946	1.389743
C	2.497171	-0.575932	-0.640062
C	-0.723880	3.617927	-0.162138
H	-2.015543	0.303777	1.880300
H	-3.255300	0.893796	0.767142
H	-1.974993	-1.555753	-2.830211
H	-3.678348	-1.339169	-2.393686
H	-3.340748	-3.064171	-0.747851
H	-1.591467	-3.019234	-1.032021
H	-0.286207	0.550657	-2.148701
H	2.557453	-1.580014	1.254982
H	2.145523	0.475592	-2.476410
H	0.031798	1.762261	2.244625
H	-0.635887	4.464834	-0.824427

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	1.731669
Cl2	C18	1.723310
O3	C11	1.414178
O3	C8	1.395651
O4	C12	1.409380
O4	C8	1.392443
N5	C9	1.434951
N5	C17	1.342111
N5	N6	1.335317
N6	C19	1.310516
N7	C19	1.349963
N7	C17	1.306717
C8	C9	1.533575
C8	C10	1.529580
C9	H21	1.089588
C9	H20	1.089128
C10	C13	1.393149
C10	C14	1.391855
C11	C12	1.538126
C11	H22	1.094072
C11	H23	1.091185
C12	H25	1.095125
C12	H24	1.089668
C13	C15	1.386686
C14	C16	1.383452
C14	H26	1.080869
C15	C18	1.383455
C15	H27	1.080591
C16	C18	1.383583
C16	H28	1.080622
C17	H29	1.079661
C19	H30	1.078713

Total SCF energy

	Value	Units
Total Energy	-1699.05875751	Eh
Nuclear Repulsion	1772.08931042	Eh
Electronic Energy	-3471.14806793	Eh
One Electron Energy	-5853.90258747	Eh
Two Electron Energy	2382.75451954	Eh
Potential Energy	-3393.65497732	Eh
Kinetic Energy	1694.59621981	Eh
Virial Ratio	2.00263339
Dispersion correction	-0.017789294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.32288	15.67729	-0.64560
y	1.47541	-2.76839	-1.29298
z	-7.56508	7.10048	-0.46460
μ [Debye]			3.85855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.05875751	Eh
Final Single Point Energy	-1699.07654681
Nuclear Repulsion	1772.08931042	Eh
Dispersion correction	-0.017789294	Eh

Report data

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