azaconazole_CONF17_octanol

Title:	azaconazole_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438773
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_CONF17_octanol
Cl	1.638536	1.208437	-1.494479
Cl	4.174876	-3.200523	0.085770
O	-1.231821	0.575920	-1.183880
O	-1.937124	-0.634404	0.556233
N	-1.872867	2.159223	1.059091
N	-2.029646	3.189927	0.226245
N	-3.861042	2.913152	1.484544
C	-0.867487	0.142340	0.084391
C	-0.694446	1.337299	1.025920
C	0.416318	-0.687662	0.058286
C	-2.012678	-0.464598	-1.744164
C	-2.781429	-0.977296	-0.538372
C	1.566834	-0.284024	-0.619153
C	0.479450	-1.889448	0.757325
C	2.723133	-1.050138	-0.618749
C	1.621403	-2.672185	0.778647
C	-2.974456	2.000494	1.798326
C	2.736616	-2.243011	0.081948
C	-3.231859	3.612801	0.517940
H	0.146593	1.959887	0.728602
H	-0.490307	0.967644	2.030516
H	-1.380001	-1.241782	-2.186792
H	-2.648513	-0.047735	-2.523544
H	-3.746665	-0.478134	-0.422161
H	-2.945362	-2.055451	-0.565768
H	-0.388128	-2.231773	1.303415
H	3.598769	-0.715464	-1.157771
H	1.634315	-3.601417	1.331084
H	-3.075795	1.230739	2.547042
H	-3.672397	4.463136	0.020645

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	1.731698
Cl2	C18	1.727841
O3	C8	1.388972
O3	C11	1.416451
O4	C8	1.403599
O4	C12	1.424284
N5	C17	1.336099
N5	N6	1.334377
N5	C9	1.437127
N6	C19	1.307373
N7	C17	1.310511
N7	C19	1.348964
C8	C10	1.528967
C8	C9	1.531126
C9	H20	1.087824
C9	H21	1.089739
C10	C13	1.394824
C10	C14	1.391737
C11	H22	1.095543
C11	H23	1.088804
C11	C12	1.519135
C12	H25	1.090891
C12	H24	1.092862
C13	C15	1.387068
C14	C16	1.384626
C14	H26	1.080783
C15	H27	1.081337
C15	C18	1.383512
C16	H28	1.081122
C16	C18	1.383214
C17	H29	1.078595
C19	H30	1.079095

Solvation input


CPCM Dielectric	-0.02549690Eh
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	-1699.08631603	Eh
Nuclear Repulsion	1720.78300587	Eh
Electronic Energy	-3419.86932190	Eh
One Electron Energy	-5751.53028800	Eh
Two Electron Energy	2331.66096610	Eh
Potential Energy	-3393.66998476	Eh
Kinetic Energy	1694.58366873	Eh
Virial Ratio	2.00265708
Dispersion correction	-0.016213970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.98991	20.06545	0.07554
y	0.96715	-2.96104	-1.99389
z	2.96100	-2.76807	0.19293
μ [Debye]			5.09536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.08631603	Eh
Final Single Point Energy	-1699.10253
CPCM Dielectric	-0.0254969	Eh
Nuclear Repulsion	1720.78300587	Eh
Dispersion correction	-0.016213970	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License