etaconazole_RR_CONF64_gas

Title:	etaconazole_RR_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209648
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_CONF64_gas
Cl	0.695475	1.013025	-2.317409
Cl	3.555514	4.142394	0.908080
O	-1.263951	-0.248162	-0.530255
O	-0.656692	-0.965514	1.512202
N	-0.240773	-2.923943	-0.463314
N	-0.876829	-3.176095	-1.611091
N	-1.475509	-4.662868	-0.041629
C	-0.164683	-0.575451	0.259239
C	-2.464398	-0.546080	0.161515
C	-2.000501	-0.542569	1.610198
C	0.607654	-1.775490	-0.313240
C	0.764589	0.626480	0.387527
C	-3.528374	0.479067	-0.170099
C	-4.843565	0.176727	0.535879
C	1.188550	1.383092	-0.704533
C	1.250878	0.985639	1.640279
C	2.043489	2.464187	-0.548823
C	2.105460	2.059586	1.819559
C	-0.616103	-3.817740	0.465215
C	2.493828	2.797825	0.715983
C	-1.603137	-4.224823	-1.313177
H	-2.820305	-1.546346	-0.122923
H	-2.069905	0.460905	2.051572
H	-2.540263	-1.244134	2.245686
H	1.433049	-2.021430	0.357077
H	1.024697	-1.535181	-1.288556
H	-3.168044	1.474336	0.104184
H	-3.683392	0.489276	-1.250764
H	-5.609748	0.898927	0.257594
H	-5.218318	-0.814031	0.274695
H	-4.745333	0.215908	1.622243
H	0.949458	0.411160	2.504533
H	2.352970	3.037326	-1.411066
H	2.463184	2.317152	2.806277
H	-0.236728	-3.814878	1.474847
H	-2.240560	-4.700026	-2.042170

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	1.726685
Cl2	C20	1.723933
O3	C9	1.417171
O3	C8	1.392411
O4	C10	1.412200
O4	C8	1.401477
N5	C11	1.435721
N5	C19	1.342353
N5	N6	1.336241
N6	C21	1.310002
N7	C21	1.350928
N7	C19	1.307559
C8	C11	1.537638
C8	C12	1.524678
C9	C10	1.521149
C9	C13	1.514245
C9	H22	1.099139
C10	H23	1.098448
C10	H24	1.089670
C11	H25	1.091370
C11	H26	1.087619
C12	C15	1.394561
C12	C16	1.390992
C13	C14	1.523004
C13	H27	1.093448
C13	H28	1.091775
C14	H31	1.091500
C14	H30	1.090990
C14	H29	1.089060
C15	C17	1.387059
C16	C18	1.384129
C16	H32	1.080655
C17	C20	1.383421
C17	H33	1.080615
C18	C20	1.383368
C18	H34	1.080703
C19	H35	1.078559
C21	H36	1.078683

Total SCF energy

	Value	Units
Total Energy	-1777.70177849	Eh
Nuclear Repulsion	2018.54244161	Eh
Electronic Energy	-3796.24422010	Eh
One Electron Energy	-6450.45114840	Eh
Two Electron Energy	2654.20692830	Eh
Potential Energy	-3550.50914191	Eh
Kinetic Energy	1772.80736342	Eh
Virial Ratio	2.00276083
Dispersion correction	-0.020026859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.44062	28.25720	-0.18342
y	-12.97608	13.66619	0.69011
z	9.06651	-8.06841	0.99811
μ [Debye]			3.11939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70177849	Eh
Final Single Point Energy	-1777.72180535
Nuclear Repulsion	2018.54244161	Eh
Dispersion correction	-0.020026859	Eh

Report data

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