azaconazole_CONF1_water

Title:	azaconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466207
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_CONF1_water
Cl	0.259289	-1.092857	1.742677
Cl	-4.704166	-0.464378	-0.046887
O	1.141661	2.554308	-0.810137
O	1.751598	1.235497	0.904283
N	2.054401	-0.957731	-0.959317
N	1.200185	-1.922950	-1.343025
N	2.730804	-2.719806	-0.016361
C	1.095782	1.242130	-0.331881
C	1.882456	0.419049	-1.364803
C	-0.351747	0.765590	-0.194521
C	1.221957	3.399635	0.330263
C	2.076799	2.575704	1.268647
C	-0.798538	-0.227055	0.676431
C	-1.303932	1.345228	-1.031809
C	-2.133580	-0.605213	0.729463
C	-2.638345	0.984294	-1.002692
C	2.975748	-1.424763	-0.148283
C	-3.043837	0.007936	-0.110566
C	1.627688	-2.992892	-0.754565
H	2.872404	0.855177	-1.492999
H	1.373337	0.418823	-2.326454
H	0.228274	3.597820	0.743455
H	1.679797	4.341586	0.034914
H	3.143705	2.757265	1.117575
H	1.834484	2.734425	2.318904
H	-1.000328	2.109455	-1.732967
H	-2.452363	-1.373396	1.419945
H	-3.344071	1.462927	-1.666745
H	3.786434	-0.874973	0.300047
H	1.189343	-3.972715	-0.839756
H	3.273916	-3.369676	0.540184

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	1.733635
Cl2	C18	1.727376
O3	C8	1.397371
O3	C11	1.421808
O4	C12	1.426419
O4	C8	1.399371
N5	N6	1.344829
N5	C9	1.445513
N5	C17	1.313307
N6	C19	1.293762
N7	C17	1.324590
N7	H31	1.013432
N7	C19	1.355133
C8	C10	1.530130
C8	C9	1.537285
C9	H20	1.089330
C9	H21	1.088106
C10	C14	1.394162
C10	C13	1.394103
C11	H23	1.088173
C11	C12	1.513335
C11	H22	1.094263
C12	H24	1.092738
C12	H25	1.089472
C13	C15	1.388579
C14	C16	1.382671
C14	H26	1.080667
C15	H27	1.080969
C15	C18	1.382088
C16	H28	1.080789
C16	C18	1.383325
C17	H29	1.077256
C19	H30	1.076781

Solvation input


CPCM Dielectric	-0.11168500Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.52958897	Eh
Nuclear Repulsion	1793.20896629	Eh
Electronic Energy	-3492.73855526	Eh
One Electron Energy	-5876.66473216	Eh
Two Electron Energy	2383.92617690	Eh
Potential Energy	-3394.45826679	Eh
Kinetic Energy	1694.92867782	Eh
Virial Ratio	2.00271452

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.06153	-12.26307	5.79846
y	10.21719	-12.17427	-1.95708
z	-3.89708	3.68299	-0.21409
μ [Debye]			15.56489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.52958897	Eh
Dispersion correction	-0.01776878	Eh
Final Single Point Energy	-1699.54735775	Eh
CPCM Dielectric	-0.111685	Eh
Nuclear Repulsion	1793.20896629	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License