etaconazole_RR_CONF6_octanol

Title:	etaconazole_RR_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437907
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_RR_CONF6_octanol
Cl	0.710496	-0.228990	2.933829
Cl	3.646531	2.780134	-0.339168
O	-2.168026	-0.424430	-0.534749
O	-1.971156	-0.366981	1.684933
N	-0.044999	-2.468163	-0.582160
N	1.284621	-2.477315	-0.463829
N	0.684360	-2.879280	-2.582316
C	-1.269649	-0.642551	0.515492
C	-3.202872	0.459904	-0.092046
C	-2.841004	0.703823	1.373764
C	-0.888239	-2.127374	0.533572
C	-0.037631	0.248417	0.345562
C	-3.274055	1.725389	-0.921962
C	-3.573990	1.475429	-2.391048
C	0.890415	0.471808	1.360219
C	0.229527	0.821015	-0.894043
C	2.018706	1.253454	1.162132
C	1.352735	1.596137	-1.125223
C	-0.389771	-2.701236	-1.851783
C	2.238715	1.810243	-0.085207
C	1.678977	-2.730335	-1.684499
H	-4.151687	-0.081656	-0.171672
H	-2.342429	1.671000	1.512027
H	-3.701065	0.662288	2.040487
H	-1.796645	-2.728995	0.498314
H	-0.351254	-2.379281	1.445326
H	-4.060328	2.350812	-0.488640
H	-2.342497	2.288272	-0.814473
H	-3.659443	2.417210	-2.934171
H	-2.788847	0.890916	-2.872771
H	-4.514594	0.936063	-2.520873
H	-0.455454	0.658227	-1.713843
H	2.716814	1.418150	1.971184
H	1.525971	2.022988	-2.103342
H	-1.414085	-2.741220	-2.187292
H	2.724403	-2.816835	-1.937812

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	1.731975
Cl2	C20	1.728332
O3	C9	1.431411
O3	C8	1.399166
O4	C10	1.414243
O4	C8	1.391274
N5	N6	1.334906
N5	C19	1.336089
N5	C11	1.439461
N6	C21	1.307506
N7	C21	1.348155
N7	C19	1.311158
C8	C11	1.533134
C8	C12	1.529892
C9	C10	1.529393
C9	H22	1.095389
C9	C13	1.515018
C10	H23	1.096871
C10	H24	1.089013
C11	H25	1.090134
C11	H26	1.087706
C12	C15	1.393091
C12	C16	1.391353
C13	H28	1.093705
C13	H27	1.094142
C13	C14	1.520084
C14	H30	1.090945
C14	H29	1.090521
C14	H31	1.092019
C15	C17	1.386813
C16	H32	1.080635
C16	C18	1.384144
C17	C20	1.383572
C17	H33	1.081224
C18	C20	1.382908
C18	H34	1.081170
C19	H35	1.078603
C21	H36	1.079150

Solvation input


CPCM Dielectric	-0.02335996Eh
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	-1777.72597980	Eh
Nuclear Repulsion	2071.02413180	Eh
Electronic Energy	-3848.75011160	Eh
One Electron Energy	-6555.94198676	Eh
Two Electron Energy	2707.19187515	Eh
Potential Energy	-3550.53232925	Eh
Kinetic Energy	1772.80634945	Eh
Virial Ratio	2.00277505
Dispersion correction	-0.021771464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.17961	26.81706	-2.36254
y	0.76538	0.17843	0.94381
z	-13.27078	13.50053	0.22975
μ [Debye]			6.49288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7259798	Eh
Final Single Point Energy	-1777.74775126
CPCM Dielectric	-0.02335996	Eh
Nuclear Repulsion	2071.0241318	Eh
Dispersion correction	-0.021771464	Eh

Report data

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