etaconazole_RR_CONF20_gas

Title:	etaconazole_RR_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437972
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_CONF20_gas
Cl	0.540428	0.870458	-2.426389
Cl	3.093500	4.378592	0.659978
O	-1.297389	-0.546852	-0.610696
O	-0.659302	-1.003624	1.493527
N	-0.044751	-3.054555	-0.402420
N	-0.059334	-3.942617	0.596383
N	-1.433308	-4.595284	-1.052545
C	-0.184370	-0.681419	0.220075
C	-2.460812	-0.416052	0.189429
C	-2.058452	-1.189868	1.439347
C	0.694463	-1.827583	-0.309114
C	0.635206	0.602851	0.297096
C	-2.824064	1.041897	0.438715
C	-4.197751	1.190733	1.077819
C	0.996245	1.344863	-0.826074
C	1.079239	1.062821	1.533559
C	1.748898	2.505434	-0.720593
C	1.833858	2.215099	1.663442
C	-0.877158	-3.456481	-1.375460
C	2.160845	2.935050	0.527800
C	-0.901720	-4.847878	0.163137
H	-3.276159	-0.911632	-0.345452
H	-2.501478	-0.795315	2.355811
H	-2.307886	-2.253099	1.365070
H	1.533146	-1.986907	0.366550
H	1.093194	-1.575601	-1.291365
H	-2.064455	1.515409	1.067649
H	-2.803455	1.568301	-0.518152
H	-4.254660	0.698983	2.050205
H	-4.442888	2.240161	1.235108
H	-4.979424	0.762923	0.447921
H	0.821449	0.506078	2.422750
H	2.007780	3.065586	-1.607657
H	2.160790	2.548746	2.638001
H	-1.035380	-2.896735	-2.283808
H	-1.133531	-5.729976	0.739169

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	1.730271
Cl2	C20	1.723697
O3	C9	1.418049
O3	C8	1.395385
O4	C8	1.396802
O4	C10	1.412531
N5	C11	1.435480
N5	N6	1.336591
N5	C19	1.342108
N6	C21	1.310272
N7	C21	1.350656
N7	C19	1.307841
C8	C12	1.525446
C8	C11	1.538207
C9	C13	1.523060
C9	C10	1.524132
C9	H22	1.093841
C10	H23	1.091719
C10	H24	1.094621
C11	H26	1.089632
C11	H25	1.088713
C12	C15	1.393715
C12	C16	1.391969
C13	H27	1.093973
C13	H28	1.092300
C13	C14	1.522374
C14	H29	1.091142
C14	H30	1.089096
C14	H31	1.091240
C15	C17	1.387277
C16	C18	1.383497
C16	H32	1.080314
C17	H33	1.080589
C17	C20	1.383024
C18	H34	1.080727
C18	C20	1.383811
C19	H35	1.078631
C21	H36	1.078724

Total SCF energy

	Value	Units
Total Energy	-1777.70136524	Eh
Nuclear Repulsion	2030.85786958	Eh
Electronic Energy	-3808.55923482	Eh
One Electron Energy	-6474.94442636	Eh
Two Electron Energy	2666.38519155	Eh
Potential Energy	-3550.51087941	Eh
Kinetic Energy	1772.80951417	Eh
Virial Ratio	2.00275938
Dispersion correction	-0.020801191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.86931	24.50148	-0.36784
y	-10.22353	11.23423	1.01069
z	10.48458	-10.07437	0.41022
μ [Debye]			2.92592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70136524	Eh
Final Single Point Energy	-1777.72216643
Nuclear Repulsion	2030.85786958	Eh
Dispersion correction	-0.020801191	Eh

Report data

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