etaconazole_RR_CONF22_gas

Title:	etaconazole_RR_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209679
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF22_gas
Cl	-0.455487	1.224163	-2.371409
Cl	3.708756	2.719015	0.590970
O	-2.382525	0.025402	-0.475495
O	-1.611522	-1.132786	1.291975
N	0.137786	-2.616317	-0.526389
N	0.033126	-3.598802	0.373475
N	2.173612	-3.322284	-0.238913
C	-1.271695	-0.660166	0.021187
C	-3.267288	0.298908	0.599881
C	-2.977922	-0.874075	1.526798
C	-1.002860	-1.842273	-0.929551
C	-0.038121	0.228975	0.145978
C	-3.021911	1.661541	1.231629
C	-3.127291	2.809779	0.239886
C	0.392503	1.082067	-0.867481
C	0.748640	0.157366	1.292451
C	1.537410	1.854362	-0.734912
C	1.898966	0.910075	1.444722
C	1.424804	-2.461210	-0.875918
C	2.283948	1.763651	0.425807
C	1.274493	-3.992991	0.512798
H	-4.282418	0.259089	0.194428
H	-3.115755	-0.639120	2.583542
H	-3.592999	-1.748068	1.283591
H	-0.839172	-1.475132	-1.942296
H	-1.873743	-2.497277	-0.945301
H	-3.761602	1.792782	2.027498
H	-2.043422	1.677100	1.720550
H	-2.385971	2.723448	-0.552770
H	-4.112052	2.841280	-0.229707
H	-2.971341	3.766130	0.737935
H	0.456228	-0.511606	2.088497
H	1.840933	2.515528	-1.533970
H	2.490623	0.826955	2.345121
H	1.757790	-1.721851	-1.588692
H	1.542179	-4.800963	1.175474

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	1.732362
Cl2	C20	1.723391
O3	C9	1.419170
O3	C8	1.396653
O4	C10	1.410362
O4	C8	1.397768
N5	C11	1.436230
N5	C19	1.342626
N5	N6	1.336408
N6	C21	1.309881
N7	C21	1.350308
N7	C19	1.306881
C8	C11	1.540634
C8	C12	1.525729
C9	C10	1.522760
C9	C13	1.521869
C9	H22	1.093831
C10	H24	1.096053
C10	H23	1.091288
C11	H26	1.089824
C11	H25	1.089605
C12	C15	1.392947
C12	C16	1.392308
C13	C14	1.520891
C13	H27	1.094429
C13	H28	1.093950
C14	H30	1.091450
C14	H31	1.089486
C14	H29	1.088720
C15	C17	1.387381
C16	C18	1.383115
C16	H32	1.080147
C17	C20	1.383046
C17	H33	1.080630
C18	C20	1.383832
C18	H34	1.080595
C19	H35	1.079619
C21	H36	1.078709

Total SCF energy

	Value	Units
Total Energy	-1777.69875142	Eh
Nuclear Repulsion	2073.15594046	Eh
Electronic Energy	-3850.85469188	Eh
One Electron Energy	-6559.71849487	Eh
Two Electron Energy	2708.86380299	Eh
Potential Energy	-3550.50790317	Eh
Kinetic Energy	1772.80915175	Eh
Virial Ratio	2.00275811
Dispersion correction	-0.022107935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.06092	22.64492	-1.41600
y	-2.63547	3.38446	0.74898
z	9.29716	-8.99035	0.30681
μ [Debye]			4.14568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69875142	Eh
Final Single Point Energy	-1777.72085936
Nuclear Repulsion	2073.15594046	Eh
Dispersion correction	-0.022107935	Eh

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