etaconazole_RS_CONF14_octanol

Title:	etaconazole_RS_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437812
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF14_octanol
Cl	1.303051	0.400737	-2.215509
Cl	4.169546	-3.674769	-0.329995
O	-1.193532	0.403868	-0.633403
O	-1.135303	-0.158895	1.539991
N	-0.742614	2.637271	0.961767
N	-1.379514	2.818724	2.120921
N	-2.246977	4.140195	0.534667
C	-0.348014	0.265824	0.462600
C	-2.390329	-0.327303	-0.392757
C	-2.483033	-0.290743	1.124901
C	0.271597	1.633459	0.796570
C	0.768370	-0.745685	0.214593
C	-3.548570	0.330388	-1.112504
C	-4.866988	-0.377484	-0.833171
C	1.558948	-0.737723	-0.934435
C	1.069831	-1.695630	1.186236
C	2.601629	-1.635098	-1.111443
C	2.103925	-2.603622	1.035102
C	-1.275681	3.424163	0.023514
C	2.865184	-2.562213	-0.118799
C	-2.268483	3.729947	1.818976
H	-2.270894	-1.361257	-0.743741
H	-3.074370	0.561292	1.479505
H	-2.901968	-1.203659	1.549029
H	0.946600	1.956676	0.006200
H	0.852314	1.560605	1.714789
H	-3.352654	0.328955	-2.187219
H	-3.616149	1.376915	-0.801084
H	-4.834019	-1.426729	-1.131745
H	-5.135374	-0.341221	0.224395
H	-5.679840	0.094493	-1.385126
H	0.484006	-1.732377	2.093180
H	3.198930	-1.605990	-2.012224
H	2.308533	-3.327925	1.811229
H	-0.923218	3.445870	-0.995673
H	-2.956630	4.118654	2.553625

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	C15	1.732837
Cl2	C20	1.727352
O3	C9	1.422970
O3	C8	1.391107
O4	C8	1.400351
O4	C10	1.416354
N5	C11	1.436507
N5	C19	1.335544
N5	N6	1.334992
N6	C21	1.308344
N7	C19	1.310494
N7	C21	1.348412
C8	C12	1.526752
C8	C11	1.538141
C9	C13	1.513973
C9	H22	1.098415
C9	C10	1.520926
C10	H24	1.090324
C10	H23	1.096078
C11	H26	1.088883
C11	H25	1.088477
C12	C15	1.394755
C12	C16	1.391892
C13	H28	1.093969
C13	H27	1.092427
C13	C14	1.522280
C14	H29	1.091397
C14	H31	1.090021
C14	H30	1.091692
C15	C17	1.387010
C16	C18	1.384428
C16	H32	1.080319
C17	H33	1.081213
C17	C20	1.383599
C18	H34	1.081135
C18	C20	1.383010
C19	H35	1.078630
C21	H36	1.079050

Solvation input


CPCM Dielectric	-0.02248121Eh
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	-1777.72738199	Eh
Nuclear Repulsion	2020.83826924	Eh
Electronic Energy	-3798.56565123	Eh
One Electron Energy	-6455.20352077	Eh
Two Electron Energy	2656.63786954	Eh
Potential Energy	-3550.52741854	Eh
Kinetic Energy	1772.80003655	Eh
Virial Ratio	2.00277941
Dispersion correction	-0.020396136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.58861	32.45469	-0.13391
y	6.54882	-7.80472	-1.25590
z	5.38412	-5.58661	-0.20249
μ [Debye]			3.25133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72738199	Eh
Final Single Point Energy	-1777.74777813
CPCM Dielectric	-0.02248121	Eh
Nuclear Repulsion	2020.83826924	Eh
Dispersion correction	-0.020396136	Eh

Report data

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