etaconazole_RS_CONF103_gas

Title:	etaconazole_RS_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209493
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_RS_CONF103_gas
Cl	0.517209	-1.195979	2.555771
Cl	4.374624	-1.537054	-1.101699
O	-2.057874	0.071459	-0.923622
O	-2.002053	-1.048896	0.992585
N	-0.472571	2.222215	0.573333
N	-0.691926	2.888694	-0.562852
N	1.322095	3.411356	0.277381
C	-1.333289	-0.072228	0.259159
C	-2.699093	-1.162191	-1.218180
C	-2.450680	-1.995549	0.051104
C	-1.391830	1.234665	1.061704
C	0.110410	-0.471321	-0.051313
C	-4.161390	-0.917141	-1.554129
C	-4.957795	-0.214464	-0.464675
C	0.987459	-0.982997	0.902467
C	0.613013	-0.268800	-1.333161
C	2.295906	-1.316146	0.586619
C	1.915728	-0.587732	-1.672586
C	0.739252	2.538167	1.055632
C	2.749470	-1.120730	-0.705683
C	0.406853	3.590387	-0.698612
H	-2.210684	-1.633499	-2.079460
H	-3.348915	-2.476294	0.440692
H	-1.694734	-2.769843	-0.121876
H	-1.140985	1.026469	2.100767
H	-2.406021	1.632203	1.026965
H	-4.612342	-1.886391	-1.787793
H	-4.213728	-0.334361	-2.477042
H	-4.571097	0.785707	-0.275777
H	-6.000001	-0.110150	-0.764798
H	-4.948130	-0.760674	0.479372
H	-0.033355	0.163643	-2.083563
H	2.952786	-1.717389	1.345116
H	2.278150	-0.416704	-2.676204
H	1.140927	2.112754	1.963189
H	0.552171	4.263123	-1.529356

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	1.732025
Cl2	C20	1.723740
O3	C9	1.421203
O3	C8	1.394504
O4	C10	1.408476
O4	C8	1.392494
N5	C11	1.434851
N5	C19	1.341996
N5	N6	1.335375
N6	C21	1.310770
N7	C21	1.349919
N7	C19	1.306843
C8	C11	1.534756
C8	C12	1.529685
C9	C10	1.538596
C9	C13	1.520271
C9	H22	1.096575
C10	H24	1.095859
C10	H23	1.090743
C11	H26	1.089875
C11	H25	1.089000
C12	C15	1.393099
C12	C16	1.391675
C13	C14	1.521488
C13	H27	1.094259
C13	H28	1.092767
C14	H31	1.090717
C14	H30	1.089563
C14	H29	1.088834
C15	C17	1.386644
C16	C18	1.383471
C16	H32	1.080695
C17	C20	1.383457
C17	H33	1.080650
C18	C20	1.383515
C18	H34	1.080671
C19	H35	1.079805
C21	H36	1.078808

Total SCF energy

	Value	Units
Total Energy	-1777.69876110	Eh
Nuclear Repulsion	2068.93682214	Eh
Electronic Energy	-3846.63558324	Eh
One Electron Energy	-6551.31382570	Eh
Two Electron Energy	2704.67824246	Eh
Potential Energy	-3550.51392654	Eh
Kinetic Energy	1772.81516544	Eh
Virial Ratio	2.00275471
Dispersion correction	-0.021855524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.99509	31.91921	-1.07589
y	2.27741	-3.42484	-1.14743
z	-8.15702	7.99750	-0.15952
μ [Debye]			4.01859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.6987611	Eh
Final Single Point Energy	-1777.72061662
Nuclear Repulsion	2068.93682214	Eh
Dispersion correction	-0.021855524	Eh

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