etaconazole_RR_CONF51_gas

Title:	etaconazole_RR_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437958
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_CONF51_gas
Cl	0.388822	0.994636	-2.206109
Cl	2.882870	4.381394	1.061249
O	-1.322521	-0.635829	-0.408832
O	-0.554367	-1.278086	1.579119
N	0.019491	-3.095557	-0.520867
N	-0.502040	-3.406297	-1.711311
N	-1.031382	-4.969394	-0.192955
C	-0.159268	-0.795766	0.327978
C	-2.401496	-0.374698	0.471716
C	-1.845600	-0.776265	1.849088
C	0.728043	-1.864297	-0.319578
C	0.613658	0.515900	0.476582
C	-2.863810	1.071504	0.414360
C	-3.376520	1.490011	-0.954391
C	0.882370	1.369327	-0.593349
C	1.103267	0.888377	1.724720
C	1.576581	2.557298	-0.418787
C	1.800217	2.067464	1.923720
C	-0.313555	-4.037018	0.376248
C	2.026119	2.902001	0.843534
C	-1.119404	-4.534601	-1.469067
H	-3.223325	-1.031400	0.168958
H	-1.799351	0.084222	2.527413
H	-2.428585	-1.561752	2.331011
H	1.594832	-2.034791	0.321080
H	1.088161	-1.528997	-1.289210
H	-3.656915	1.195027	1.159387
H	-2.046636	1.727750	0.729107
H	-2.600972	1.398530	-1.712957
H	-4.222687	0.876184	-1.267480
H	-3.710028	2.527281	-0.942469
H	0.931419	0.237588	2.570682
H	1.764185	3.203735	-1.264234
H	2.162062	2.331611	2.907212
H	-0.007567	-4.004288	1.409637
H	-1.648809	-5.070023	-2.241429

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	1.727709
Cl2	C20	1.723376
O3	C9	1.416948
O3	C8	1.386227
O4	C10	1.411379
O4	C8	1.397888
N5	C19	1.342417
N5	C11	1.434770
N5	N6	1.336305
N6	C21	1.308774
N7	C19	1.307131
N7	C21	1.351020
C8	C12	1.529695
C8	C11	1.532452
C9	C13	1.519383
C9	C10	1.538646
C9	H22	1.094679
C10	H24	1.090464
C10	H23	1.096678
C11	H26	1.087335
C11	H25	1.091253
C12	C16	1.391512
C12	C15	1.394739
C13	H28	1.094302
C13	H27	1.095143
C13	C14	1.520361
C14	H29	1.088699
C14	H31	1.089632
C14	H30	1.091241
C15	C17	1.386966
C16	C18	1.384047
C16	H32	1.081069
C17	C20	1.383604
C17	H33	1.080674
C18	C20	1.383577
C18	H34	1.080723
C19	H35	1.078236
C21	H36	1.078652

Total SCF energy

	Value	Units
Total Energy	-1777.70055842	Eh
Nuclear Repulsion	2041.71150420	Eh
Electronic Energy	-3819.41206262	Eh
One Electron Energy	-6496.72025880	Eh
Two Electron Energy	2677.30819617	Eh
Potential Energy	-3550.51800905	Eh
Kinetic Energy	1772.81745062	Eh
Virial Ratio	2.00275443
Dispersion correction	-0.020969459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.36016	21.29317	-0.06699
y	-8.97274	10.05443	1.08169
z	6.42141	-5.26056	1.16085
μ [Debye]			4.03668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70055842	Eh
Final Single Point Energy	-1777.72152788
Nuclear Repulsion	2041.7115042	Eh
Dispersion correction	-0.020969459	Eh

Report data

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