etaconazole_RR_CONF75_gas

Title:	etaconazole_RR_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209640
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_CONF75_gas
Cl	-0.503566	0.955035	-2.414424
Cl	3.670823	2.626381	0.440645
O	-2.456470	0.004857	-0.407994
O	-1.753174	-1.068437	1.421975
N	0.121272	-2.581728	-0.450648
N	0.355252	-3.273860	0.667316
N	2.230364	-3.096553	-0.552276
C	-1.372455	-0.696470	0.134980
C	-3.349262	0.383822	0.630592
C	-2.607259	-0.050131	1.892309
C	-1.148460	-1.963426	-0.706179
C	-0.110180	0.164784	0.174854
C	-3.713075	1.858444	0.557673
C	-2.539499	2.824763	0.483635
C	0.335505	0.930733	-0.898862
C	0.685573	0.149681	1.316556
C	1.491598	1.692133	-0.824051
C	1.846053	0.896180	1.415648
C	1.254884	-2.476020	-1.161287
C	2.236803	1.675319	0.341340
C	1.628679	-3.565183	0.561681
H	-4.267926	-0.206317	0.524075
H	-2.040212	0.774126	2.342294
H	-3.264651	-0.470491	2.652803
H	-1.188594	-1.698619	-1.761496
H	-1.946818	-2.676185	-0.500168
H	-4.358581	2.014640	-0.309540
H	-4.334200	2.082327	1.431070
H	-1.844076	2.714574	1.316248
H	-1.976337	2.692936	-0.438074
H	-2.900049	3.853009	0.502624
H	0.391721	-0.473308	2.149483
H	1.807916	2.284511	-1.670633
H	2.442384	0.863979	2.316284
H	1.313521	-1.948415	-2.101453
H	2.143179	-4.143425	1.313057

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	1.732501
Cl2	C20	1.723599
O3	C9	1.421039
O3	C8	1.400632
O4	C10	1.409831
O4	C8	1.392718
N5	C11	1.435205
N5	C19	1.342110
N5	N6	1.335529
N6	C21	1.310589
N7	C21	1.350014
N7	C19	1.306720
C8	C11	1.537173
C8	C12	1.528622
C9	C10	1.526700
C9	C13	1.520588
C9	H22	1.097066
C10	H23	1.097009
C10	H24	1.089595
C11	H26	1.089881
C11	H25	1.088773
C12	C15	1.392185
C12	C16	1.391738
C13	C14	1.522017
C13	H28	1.094871
C13	H27	1.092307
C14	H29	1.090412
C14	H31	1.089792
C14	H30	1.088153
C15	C17	1.386318
C16	C18	1.383399
C16	H32	1.080848
C17	C20	1.383383
C17	H33	1.080588
C18	C20	1.383431
C18	H34	1.080645
C19	H35	1.079684
C21	H36	1.078721

Total SCF energy

	Value	Units
Total Energy	-1777.69802359	Eh
Nuclear Repulsion	2089.31004898	Eh
Electronic Energy	-3867.00807257	Eh
One Electron Energy	-6592.08388660	Eh
Two Electron Energy	2725.07581403	Eh
Potential Energy	-3550.51051456	Eh
Kinetic Energy	1772.81249097	Eh
Virial Ratio	2.00275581
Dispersion correction	-0.022848755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.02335	21.60671	-1.41664
y	0.01658	0.78735	0.80393
z	10.07268	-9.72103	0.35164
μ [Debye]			4.23562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69802359	Eh
Final Single Point Energy	-1777.72087234
Nuclear Repulsion	2089.31004898	Eh
Dispersion correction	-0.022848755	Eh

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