azaconazole_CONF16_gas

Title:	azaconazole_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466197
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H12Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
azaconazole_CONF16_gas
Cl	0.035782	0.073054	-2.770859
Cl	-4.384864	0.685166	0.133727
O	1.742401	-1.728955	0.997701
O	1.634731	-1.918399	-1.230948
N	2.042362	1.193906	0.617040
N	2.542361	1.185327	1.859883
N	1.130765	2.824978	1.607068
C	1.393621	-1.060979	-0.165632
C	2.353185	0.137279	-0.330592
C	-0.066397	-0.607430	-0.124836
C	1.520341	-3.111084	0.751817
C	1.833568	-3.237097	-0.734335
C	-0.746813	-0.117485	-1.240559
C	-0.765782	-0.653710	1.079163
C	-2.073457	0.279849	-1.166531
C	-2.089684	-0.261749	1.176503
C	1.180530	2.171118	0.449919
C	-2.742838	0.198914	0.044216
C	1.984107	2.186109	2.455847
H	2.273685	0.548524	-1.334544
H	3.380236	-0.175460	-0.153339
H	0.485997	-3.389299	0.977919
H	2.186816	-3.686118	1.392039
H	2.865733	-3.542482	-0.918977
H	1.167027	-3.928612	-1.249807
H	-0.267399	-1.021650	1.965867
H	-2.581795	0.639568	-2.050402
H	-2.611646	-0.326929	2.120926
H	0.631049	2.398531	-0.449793
H	2.167220	2.485147	3.474639
H	0.566001	3.639148	1.805775

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.729329
Cl2	C18	1.714848
O3	C8	1.386067
O3	C11	1.421285
O4	C8	1.388597
O4	C12	1.423069
N5	N6	1.339676
N5	C17	1.313631
N5	C9	1.452955
N6	C19	1.291660
N7	H31	1.010602
N7	C19	1.362634
N7	C17	1.330039
C8	C9	1.543955
C8	C10	1.529387
C9	H21	1.088144
C9	H20	1.087825
C10	C14	1.393160
C10	C13	1.395654
C11	H23	1.088456
C11	C12	1.524020
C11	H22	1.094711
C12	H25	1.090037
C12	H24	1.092116
C13	C15	1.386845
C14	C16	1.384133
C14	H26	1.081670
C15	C18	1.385832
C15	H27	1.081218
C16	H28	1.081031
C16	C18	1.385963
C17	H29	1.078484
C19	H30	1.077447

Total SCF energy

	Value	Units
Total Energy	-1699.43381098	Eh
Nuclear Repulsion	1785.64028419	Eh
Electronic Energy	-3485.07409517	Eh
One Electron Energy	-5860.65183483	Eh
Two Electron Energy	2375.57773966	Eh
Potential Energy	-3394.39573199	Eh
Kinetic Energy	1694.96192101	Eh
Virial Ratio	2.00263834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.21438	-13.39558	1.81880
y	-6.61020	9.07518	2.46498
z	9.02384	-7.05927	1.96457
μ [Debye]			9.25008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.43381098	Eh
Dispersion correction	-0.01789194	Eh
Final Single Point Energy	-1699.45170292	Eh
Nuclear Repulsion	1785.64028419	Eh

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