etaconazole_RR_CONF58_gas

Title:	etaconazole_RR_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209653
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_CONF58_gas
Cl	2.274400	-0.487467	1.737425
Cl	3.068546	4.510952	0.084254
O	-1.546978	-0.184276	-0.642613
O	-0.597252	-0.999363	1.223002
N	-0.440591	-2.759266	-0.981565
N	-1.266980	-2.946718	-2.015518
N	-1.516003	-4.587785	-0.506427
C	-0.321728	-0.493882	-0.049892
C	-2.608952	-0.496669	0.248030
C	-1.886545	-0.560119	1.584172
C	0.377045	-1.583877	-0.876454
C	0.547226	0.759156	0.015628
C	-3.701212	0.547471	0.162347
C	-4.372672	0.606906	-1.201646
C	1.711345	0.838772	0.778725
C	0.200371	1.880053	-0.732580
C	2.487404	1.988097	0.805782
C	0.960068	3.036522	-0.724900
C	-0.608652	-3.744898	-0.086159
C	2.104020	3.082736	0.052070
C	-1.887175	-4.053710	-1.690446
H	-3.019441	-1.481656	-0.013265
H	-1.853174	0.424531	2.070045
H	-2.319595	-1.278767	2.279624
H	1.332953	-1.848758	-0.425925
H	0.566932	-1.213432	-1.882620
H	-4.447272	0.312332	0.927646
H	-3.285123	1.524315	0.425860
H	-3.663878	0.871427	-1.985135
H	-4.812166	-0.355191	-1.468008
H	-5.171088	1.348246	-1.209691
H	-0.693179	1.849095	-1.338815
H	3.381837	2.023691	1.411051
H	0.662722	3.890703	-1.316331
H	-0.052044	-3.803950	0.835757
H	-2.629753	-4.498399	-2.334084

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	1.730620
Cl2	C20	1.723702
O3	C9	1.420783
O3	C8	1.395855
O4	C10	1.409133
O4	C8	1.397027
N5	C11	1.435659
N5	C19	1.342187
N5	N6	1.336831
N6	C21	1.309864
N7	C21	1.350891
N7	C19	1.307811
C8	C11	1.536092
C8	C12	1.526263
C9	C10	1.520254
C9	C13	1.513473
C9	H22	1.098624
C10	H23	1.098509
C10	H24	1.089789
C11	H25	1.089449
C11	H26	1.088879
C12	C15	1.394213
C12	C16	1.391594
C13	C14	1.521469
C13	H27	1.094339
C13	H28	1.093981
C14	H30	1.090749
C14	H31	1.089549
C14	H29	1.089135
C15	C17	1.387064
C16	C18	1.383698
C16	H32	1.080236
C17	C20	1.383221
C17	H33	1.080568
C18	C20	1.383634
C18	H34	1.080662
C19	H35	1.078531
C21	H36	1.078629

Total SCF energy

	Value	Units
Total Energy	-1777.70275104	Eh
Nuclear Repulsion	2021.41720091	Eh
Electronic Energy	-3799.11995196	Eh
One Electron Energy	-6456.10433334	Eh
Two Electron Energy	2656.98438139	Eh
Potential Energy	-3550.51541491	Eh
Kinetic Energy	1772.81266387	Eh
Virial Ratio	2.00275838
Dispersion correction	-0.020313527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.60453	31.26330	-0.34123
y	-7.53616	8.54666	1.01051
z	-6.23568	6.61669	0.38102
μ [Debye]			2.87879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70275104	Eh
Final Single Point Energy	-1777.72306457
Nuclear Repulsion	2021.41720091	Eh
Dispersion correction	-0.020313527	Eh

Report data

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