etaconazole_RR_CONF73_gas

Title:	etaconazole_RR_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209641
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_CONF73_gas
Cl	0.411414	1.166407	-2.181392
Cl	3.423823	4.198583	0.997444
O	-1.312419	-0.305973	-0.334473
O	-0.514999	-1.117504	1.602973
N	-0.218074	-2.935125	-0.517513
N	-0.938549	-3.140942	-1.624065
N	-1.384745	-4.720261	-0.094801
C	-0.141880	-0.636820	0.341628
C	-2.444137	-0.611135	0.463358
C	-1.838128	-0.695081	1.856310
C	0.610822	-1.772315	-0.368936
C	0.754331	0.590757	0.469625
C	-3.503321	0.458142	0.297194
C	-4.016257	0.578444	-1.130408
C	1.038666	1.443927	-0.596192
C	1.345483	0.881203	1.694836
C	1.857438	2.552387	-0.438365
C	2.165887	1.981099	1.875846
C	-0.503805	-3.883899	0.388399
C	2.412512	2.816440	0.801030
C	-1.618530	-4.220431	-1.328087
H	-2.851859	-1.585947	0.161175
H	-1.854298	0.280152	2.360221
H	-2.323747	-1.430197	2.497723
H	1.499627	-2.031315	0.208995
H	0.931630	-1.458865	-1.359814
H	-4.332179	0.217371	0.969924
H	-3.097381	1.416798	0.632727
H	-3.216212	0.855603	-1.815174
H	-4.442399	-0.362629	-1.480574
H	-4.793752	1.338667	-1.199307
H	1.154050	0.231330	2.536930
H	2.056700	3.201554	-1.279013
H	2.605660	2.184108	2.841940
H	-0.046908	-3.924947	1.364523
H	-2.303126	-4.670995	-2.029534

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	1.727229
Cl2	C20	1.723847
O3	C9	1.417901
O3	C8	1.391666
O4	C10	1.411840
O4	C8	1.400452
N5	C11	1.435713
N5	C19	1.342569
N5	N6	1.336377
N6	C21	1.309685
N7	C21	1.351103
N7	C19	1.307302
C8	C11	1.536493
C8	C12	1.525294
C9	C10	1.521384
C9	C13	1.514211
C9	H22	1.099004
C10	H23	1.097847
C10	H24	1.089785
C11	H25	1.091357
C11	H26	1.087662
C12	C15	1.394529
C12	C16	1.391029
C13	C14	1.521717
C13	H27	1.094323
C13	H28	1.093797
C14	H30	1.090794
C14	H31	1.089580
C14	H29	1.088941
C15	C17	1.387076
C16	C18	1.384051
C16	H32	1.080789
C17	C20	1.383449
C17	H33	1.080654
C18	C20	1.383419
C18	H34	1.080718
C19	H35	1.078544
C21	H36	1.078753

Total SCF energy

	Value	Units
Total Energy	-1777.70212106	Eh
Nuclear Repulsion	2029.97777940	Eh
Electronic Energy	-3807.67990046	Eh
One Electron Energy	-6473.36990855	Eh
Two Electron Energy	2665.69000810	Eh
Potential Energy	-3550.51399135	Eh
Kinetic Energy	1772.81187029	Eh
Virial Ratio	2.00275847
Dispersion correction	-0.020392939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.02012	24.98964	-0.03047
y	-12.81254	13.47740	0.66487
z	5.61502	-4.56419	1.05082
μ [Debye]			3.16166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70212106	Eh
Final Single Point Energy	-1777.722514
Nuclear Repulsion	2029.9777794	Eh
Dispersion correction	-0.020392939	Eh

Report data

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