etaconazole_RR_CONF15_gas

Title:	etaconazole_RR_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209684
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF15_gas
Cl	0.212261	0.965527	-2.337359
Cl	2.908951	4.445095	0.657872
O	-1.382153	-0.614238	-0.402093
O	-0.481792	-1.159756	1.582538
N	-0.016057	-3.065895	-0.496470
N	0.118812	-4.011459	0.438665
N	-1.409092	-4.627619	-1.083973
C	-0.174806	-0.742089	0.285356
C	-2.446615	-0.578106	0.535795
C	-1.870337	-1.398310	1.683363
C	0.681809	-1.814504	-0.409064
C	0.594293	0.574427	0.346768
C	-2.831209	0.842076	0.925349
C	-3.221996	1.705823	-0.263925
C	0.808457	1.384822	-0.766713
C	1.140741	0.997818	1.555010
C	1.515422	2.574914	-0.677460
C	1.852864	2.178560	1.668463
C	-0.938765	-3.447221	-1.393412
C	2.032112	2.965629	0.544548
C	-0.732100	-4.927029	0.045776
H	-3.299420	-1.077472	0.067489
H	-2.216780	-1.064468	2.663449
H	-2.090025	-2.465818	1.581572
H	1.596775	-1.975372	0.158649
H	0.957436	-1.489258	-1.411592
H	-3.670384	0.775121	1.624520
H	-2.011596	1.311998	1.477445
H	-3.515663	2.703128	0.061929
H	-2.397762	1.815921	-0.966804
H	-4.065508	1.276234	-0.807165
H	0.998612	0.388317	2.435561
H	1.658985	3.187223	-1.556171
H	2.261365	2.481993	2.621901
H	-1.222994	-2.842554	-2.240161
H	-0.861283	-5.851642	0.586197

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	1.731527
Cl2	C20	1.723516
O3	C9	1.419161
O3	C8	1.395213
O4	C10	1.412491
O4	C8	1.396913
N5	C11	1.435492
N5	C19	1.342127
N5	N6	1.336697
N6	C21	1.310222
N7	C21	1.350666
N7	C19	1.307784
C8	C11	1.538208
C8	C12	1.525942
C9	C10	1.523727
C9	C13	1.522032
C9	H22	1.093596
C10	H24	1.094622
C10	H23	1.091807
C11	H26	1.089412
C11	H25	1.088733
C12	C15	1.393717
C12	C16	1.392018
C13	C14	1.520903
C13	H27	1.094321
C13	H28	1.094259
C14	H31	1.091407
C14	H29	1.089513
C14	H30	1.088817
C15	C17	1.387114
C16	C18	1.383525
C16	H32	1.080307
C17	C20	1.383087
C17	H33	1.080586
C18	C20	1.383760
C18	H34	1.080735
C19	H35	1.078607
C21	H36	1.078727

Total SCF energy

	Value	Units
Total Energy	-1777.70190917	Eh
Nuclear Repulsion	2047.36545650	Eh
Electronic Energy	-3825.06736568	Eh
One Electron Energy	-6507.95367711	Eh
Two Electron Energy	2682.88631144	Eh
Potential Energy	-3550.51156976	Eh
Kinetic Energy	1772.80966059	Eh
Virial Ratio	2.00275960
Dispersion correction	-0.021607401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.04562	20.74023	-0.30539
y	-10.02027	10.98523	0.96496
z	8.21819	-7.71891	0.49928
μ [Debye]			2.86862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70190917	Eh
Nuclear Repulsion	2047.3654565	Eh
Dispersion correction	-0.021607401	Eh

Report data

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