azaconazole_CONF13_gas

Title:	azaconazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466195
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_CONF13_gas
Cl	-0.710359	-1.225878	2.377483
Cl	-4.279946	1.037066	-0.860471
O	1.383979	-2.309712	0.510016
O	2.021905	-1.032157	-1.202383
N	2.149912	1.232400	0.477839
N	1.332164	2.168936	0.977967
N	2.490415	2.965420	-0.682942
C	1.325817	-1.022596	0.017247
C	2.117645	-0.130977	0.986060
C	-0.098726	-0.519160	-0.188021
C	1.282346	-3.156702	-0.620201
C	2.032815	-2.372177	-1.697870
C	-1.062193	-0.569013	0.820836
C	-0.478587	0.030595	-1.409151
C	-2.346824	-0.091005	0.619656
C	-1.756925	0.511014	-1.632814
C	2.851260	1.693543	-0.531640
C	-2.688604	0.448060	-0.609978
C	1.547809	3.224241	0.265858
H	3.138882	-0.499313	1.081332
H	1.660635	-0.091837	1.971138
H	0.235676	-3.323884	-0.892102
H	1.739028	-4.114041	-0.376877
H	3.068078	-2.697135	-1.811516
H	1.540562	-2.419987	-2.669997
H	0.236113	0.072573	-2.219122
H	-3.075562	-0.145095	1.416074
H	-2.029094	0.919210	-2.595832
H	3.570926	1.147954	-1.118561
H	1.059904	4.175653	0.397997
H	2.857010	3.608765	-1.370544

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	1.725807
Cl2	C18	1.715239
O3	C8	1.379446
O3	C11	1.416020
O4	C12	1.428734
O4	C8	1.404324
N5	N6	1.340127
N5	C9	1.455379
N5	C17	1.312856
N6	C19	1.291228
N7	C17	1.330704
N7	H31	1.010486
N7	C19	1.362247
C8	C10	1.524764
C8	C9	1.536416
C9	H21	1.086632
C9	H20	1.089804
C10	C13	1.395903
C10	C14	1.392007
C11	H22	1.094257
C11	H23	1.088238
C11	C12	1.529723
C12	H24	1.091001
C12	H25	1.090701
C13	C15	1.385367
C14	C16	1.383826
C14	H26	1.081023
C15	C18	1.385426
C15	H27	1.080864
C16	H28	1.080788
C16	C18	1.384985
C17	H29	1.077062
C19	H30	1.077356

Total SCF energy

	Value	Units
Total Energy	-1699.43601969	Eh
Nuclear Repulsion	1782.97969070	Eh
Electronic Energy	-3482.41571039	Eh
One Electron Energy	-5855.90922829	Eh
Two Electron Energy	2373.49351790	Eh
Potential Energy	-3394.40445045	Eh
Kinetic Energy	1694.96843076	Eh
Virial Ratio	2.00263579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.68650	-15.58536	4.10114
y	-2.98153	5.56126	2.57973
z	-9.65161	8.03329	-1.61832
μ [Debye]			12.98392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.43601969	Eh
Dispersion correction	-0.01765119	Eh
Final Single Point Energy	-1699.45367088	Eh
Nuclear Repulsion	1782.9796907	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License