azaconazole_CONF4_octanol

Title:	azaconazole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438769
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_CONF4_octanol
Cl	-0.098665	-1.460327	2.253859
Cl	4.330367	-0.562569	-0.571637
O	-2.234299	-0.282357	-1.543004
O	-2.246145	-1.685171	0.172955
N	-1.441604	1.825601	0.601031
N	-1.377497	2.569123	-0.503827
N	0.016492	3.363343	1.058751
C	-1.712345	-0.472626	-0.261982
C	-2.237629	0.630564	0.666437
C	-0.182866	-0.511251	-0.309418
C	-2.365804	-1.564573	-2.143973
C	-2.278014	-2.536587	-0.960044
C	0.603575	-0.945345	0.755615
C	0.482370	-0.068623	-1.448830
C	1.988249	-0.963695	0.686737
C	1.862932	-0.081915	-1.550044
C	-0.600362	2.304377	1.521047
C	2.605503	-0.536081	-0.475522
C	-0.493832	3.479218	-0.182793
H	-2.223896	0.283826	1.697211
H	-3.270953	0.860147	0.406675
H	-1.574203	-1.744406	-2.876057
H	-3.325700	-1.604078	-2.659291
H	-3.144665	-3.191389	-0.875938
H	-1.378816	-3.157131	-1.011613
H	-0.089029	0.302843	-2.287227
H	2.572676	-1.304748	1.529989
H	2.344220	0.262785	-2.454687
H	-0.481713	1.860223	2.497216
H	-0.207060	4.260528	-0.869276

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	1.732940
Cl2	C18	1.727743
O3	C8	1.396301
O3	C11	1.422159
O4	C8	1.394410
O4	C12	1.417608
N5	C17	1.335419
N5	C9	1.437375
N5	N6	1.333284
N6	C19	1.308510
N7	C19	1.347327
N7	C17	1.309823
C8	C9	1.534573
C8	C10	1.530702
C9	H20	1.087617
C9	H21	1.089928
C10	C13	1.393278
C10	C14	1.391660
C11	H22	1.093124
C11	H23	1.090190
C11	C12	1.534342
C12	H25	1.093751
C12	H24	1.089460
C13	C15	1.386507
C14	C16	1.384331
C14	H26	1.080460
C15	H27	1.081178
C15	C18	1.383728
C16	H28	1.081127
C16	C18	1.382851
C17	H29	1.079007
C19	H30	1.078862

Solvation input


CPCM Dielectric	-0.02500064Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.08384100	Eh
Nuclear Repulsion	1775.25539283	Eh
Electronic Energy	-3474.33923383	Eh
One Electron Energy	-5860.71589775	Eh
Two Electron Energy	2386.37666392	Eh
Potential Energy	-3393.67600565	Eh
Kinetic Energy	1694.59216465	Eh
Virial Ratio	2.00265059
Dispersion correction	-0.017732996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.88086	14.99413	-0.88673
y	0.08456	-1.78540	-1.70084
z	-8.81148	8.20707	-0.60441
μ [Debye]			5.11178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.083841	Eh
Final Single Point Energy	-1699.10157399
CPCM Dielectric	-0.02500064	Eh
Nuclear Repulsion	1775.25539283	Eh
Dispersion correction	-0.017732996	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License