etaconazole_RR_CONF60_gas

Title:	etaconazole_RR_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209650
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_CONF60_gas
Cl	2.144819	-0.497791	1.695016
Cl	3.046219	4.516165	0.147721
O	-1.553623	-0.137921	-0.862682
O	-0.694964	-0.984272	1.033027
N	-0.434741	-2.737625	-1.141221
N	-1.253131	-2.933351	-2.179899
N	-1.492860	-4.577308	-0.672012
C	-0.358711	-0.466007	-0.219373
C	-2.657816	-0.463860	-0.032670
C	-2.002864	-0.558398	1.337727
C	0.368242	-1.553279	-1.026310
C	0.515604	0.778650	-0.099249
C	-3.740304	0.588773	-0.148930
C	-4.954184	0.243570	0.703841
C	1.637927	0.843238	0.725704
C	0.216229	1.908226	-0.855127
C	2.416350	1.988316	0.807680
C	0.980837	3.059974	-0.794389
C	-0.597915	-3.724302	-0.246218
C	2.079687	3.092645	0.045838
C	-1.864428	-4.046153	-1.857103
H	-3.061720	-1.440229	-0.333513
H	-1.998501	0.415659	1.846512
H	-2.464136	-1.294550	1.995199
H	1.316188	-1.807978	-0.553689
H	0.577421	-1.184703	-2.029072
H	-3.332609	1.559770	0.146874
H	-4.039277	0.677441	-1.195459
H	-4.711556	0.210175	1.767295
H	-5.742783	0.983881	0.577504
H	-5.369788	-0.727211	0.430002
H	-0.643064	1.887719	-1.509589
H	3.276315	2.013204	1.461605
H	0.721699	3.921472	-1.393254
H	-0.046882	-3.776811	0.679634
H	-2.598031	-4.499916	-2.504975

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	1.730568
Cl2	C20	1.723651
O3	C9	1.419295
O3	C8	1.396174
O4	C10	1.408834
O4	C8	1.396485
N5	C11	1.435500
N5	C19	1.342083
N5	N6	1.336758
N6	C21	1.310042
N7	C21	1.350788
N7	C19	1.307611
C8	C11	1.536805
C8	C12	1.525788
C9	C10	1.521804
C9	C13	1.514375
C9	H22	1.098609
C10	H23	1.098940
C10	H24	1.089477
C11	H25	1.089424
C11	H26	1.088639
C12	C15	1.394392
C12	C16	1.391732
C13	C14	1.523118
C13	H27	1.093869
C13	H28	1.092003
C14	H29	1.091292
C14	H31	1.090931
C14	H30	1.088995
C15	C17	1.387035
C16	C18	1.383777
C16	H32	1.080336
C17	C20	1.383216
C17	H33	1.080637
C18	C20	1.383662
C18	H34	1.080727
C19	H35	1.078701
C21	H36	1.078801

Total SCF energy

	Value	Units
Total Energy	-1777.70249727	Eh
Nuclear Repulsion	2015.56727535	Eh
Electronic Energy	-3793.26977262	Eh
One Electron Energy	-6444.37587062	Eh
Two Electron Energy	2651.10609800	Eh
Potential Energy	-3550.51352385	Eh
Kinetic Energy	1772.81102658	Eh
Virial Ratio	2.00275916
Dispersion correction	-0.020113126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.68402	32.28533	-0.39868
y	-8.27625	9.29844	1.02219
z	-2.77647	3.13495	0.35847
μ [Debye]			2.93391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70249727	Eh
Final Single Point Energy	-1777.7226104
Nuclear Repulsion	2015.56727535	Eh
Dispersion correction	-0.020113126	Eh

Report data

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