etaconazole_RS_CONF56_octanol

Title:	etaconazole_RS_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437788
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_CONF56_octanol
Cl	0.650603	-1.381424	2.446033
Cl	4.292712	-1.621570	-1.432968
O	-2.004827	0.370470	-0.757101
O	-1.932757	-0.940050	1.048628
N	-0.319358	2.312753	0.726216
N	-0.738799	3.086101	-0.276689
N	1.389342	3.556655	0.237969
C	-1.235879	0.052791	0.366317
C	-2.979059	-0.650930	-0.979445
C	-2.590978	-1.704376	0.054504
C	-1.146018	1.278882	1.287336
C	0.154706	-0.414030	-0.068446
C	-4.376041	-0.078346	-0.798824
C	-5.463222	-1.051821	-1.226582
C	1.050804	-1.044844	0.793602
C	0.594240	-0.158395	-1.363907
C	2.320622	-1.422591	0.383111
C	1.857077	-0.520804	-1.800014
C	0.953284	2.599133	1.017543
C	2.711384	-1.155810	-0.917024
C	0.315163	3.816700	-0.533894
H	-2.862351	-1.034053	-1.998041
H	-3.440268	-2.209888	0.513284
H	-1.924794	-2.464787	-0.367673
H	-0.722148	0.997114	2.249526
H	-2.146322	1.672880	1.465657
H	-4.456116	0.836271	-1.391618
H	-4.519790	0.210632	0.246932
H	-5.367837	-1.319957	-2.280506
H	-5.442040	-1.977429	-0.648281
H	-6.451004	-0.611714	-1.089420
H	-0.067231	0.341337	-2.056788
H	2.992622	-1.915046	1.072298
H	2.164501	-0.307411	-2.814258
H	1.505907	2.100179	1.798765
H	0.309829	4.570263	-1.306236

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	1.733198
Cl2	C20	1.727347
O3	C8	1.397952
O3	C9	1.428924
O4	C10	1.416239
O4	C8	1.391733
N5	C19	1.336601
N5	C11	1.437745
N5	N6	1.334098
N6	C21	1.307962
N7	C19	1.309477
N7	C21	1.348057
C8	C11	1.536115
C8	C12	1.529924
C9	H22	1.094505
C9	C10	1.526239
C9	C13	1.520538
C10	H23	1.089640
C10	H24	1.095564
C11	H25	1.088517
C11	H26	1.089789
C12	C15	1.394290
C12	C16	1.391675
C13	H28	1.094430
C13	H27	1.092859
C13	C14	1.520721
C14	H31	1.090055
C14	H30	1.091618
C14	H29	1.091673
C15	C17	1.386951
C16	H32	1.080444
C16	C18	1.384300
C17	H33	1.081238
C17	C20	1.383553
C18	H34	1.081081
C18	C20	1.383020
C19	H35	1.079192
C21	H36	1.079073

Solvation input


CPCM Dielectric	-0.02435537Eh
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	-1777.72532110	Eh
Nuclear Repulsion	2045.63645890	Eh
Electronic Energy	-3823.36178000	Eh
One Electron Energy	-6505.02873274	Eh
Two Electron Energy	2681.66695274	Eh
Potential Energy	-3550.53177004	Eh
Kinetic Energy	1772.80644894	Eh
Virial Ratio	2.00277462
Dispersion correction	-0.020813466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.96323	33.50995	-1.45328
y	2.91426	-4.34686	-1.43260
z	-7.48270	7.44790	-0.03480
μ [Debye]			5.18774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7253211	Eh
Final Single Point Energy	-1777.74613457
CPCM Dielectric	-0.02435537	Eh
Nuclear Repulsion	2045.6364589	Eh
Dispersion correction	-0.020813466	Eh

Report data

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