azaconazole_CONF14_gas

Title:	azaconazole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438794
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_CONF14_gas
Cl	-0.140728	-0.441375	-2.698351
Cl	4.277711	-0.833154	0.249267
O	-2.344974	-1.279265	-0.906279
O	-2.283917	-0.788428	1.254427
N	-1.413040	1.997639	0.368378
N	-1.594085	2.250236	1.667036
N	0.140265	3.431306	0.872536
C	-1.751601	-0.423140	0.018165
C	-2.187194	1.007246	-0.323331
C	-0.227488	-0.552762	0.034160
C	-2.453361	-2.534677	-0.274440
C	-2.504137	-2.184309	1.223718
C	0.554952	-0.574635	-1.118155
C	0.439011	-0.586654	1.255725
C	1.937498	-0.665359	-1.059969
C	1.817104	-0.672486	1.340837
C	-0.366286	2.703380	-0.087197
C	2.559789	-0.719893	0.174387
C	-0.645219	3.116831	1.924378
H	-3.240736	1.130788	-0.074400
H	-2.065118	1.168918	-1.393377
H	-1.594142	-3.171484	-0.508601
H	-3.356115	-3.027163	-0.636013
H	-3.473042	-2.388897	1.681204
H	-1.736618	-2.722587	1.788413
H	-0.139037	-0.529111	2.167293
H	2.519204	-0.685372	-1.970459
H	2.306083	-0.694171	2.304260
H	-0.022900	2.653742	-1.109653
H	-0.517944	3.543817	2.906787

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	1.731689
Cl2	C18	1.723279
O3	C11	1.409620
O3	C8	1.392709
O4	C8	1.394683
O4	C12	1.413479
N5	N6	1.335326
N5	C9	1.434801
N5	C17	1.342130
N6	C19	1.310557
N7	C17	1.306735
N7	C19	1.349908
C8	C9	1.533742
C8	C10	1.529699
C9	H21	1.089054
C9	H20	1.089578
C10	C13	1.393026
C10	C14	1.391974
C11	C12	1.539420
C11	H23	1.090065
C11	H22	1.094811
C12	H25	1.094399
C12	H24	1.090838
C13	C15	1.386741
C14	C16	1.383384
C14	H26	1.080929
C15	H27	1.080636
C15	C18	1.383421
C16	H28	1.080627
C16	C18	1.383631
C17	H29	1.079719
C19	H30	1.078723

Total SCF energy

	Value	Units
Total Energy	-1699.05880022	Eh
Nuclear Repulsion	1772.03428077	Eh
Electronic Energy	-3471.09308099	Eh
One Electron Energy	-5853.79194966	Eh
Two Electron Energy	2382.69886867	Eh
Potential Energy	-3393.65411121	Eh
Kinetic Energy	1694.59531099	Eh
Virial Ratio	2.00263396
Dispersion correction	-0.017785491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.92702	15.29571	-0.63130
y	-2.69381	1.32730	-1.36651
z	8.09377	-8.27061	-0.17685
μ [Debye]			3.85246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.05880022	Eh
Final Single Point Energy	-1699.07658571
Nuclear Repulsion	1772.03428077	Eh
Dispersion correction	-0.017785491	Eh

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