etaconazole_RR_CONF100_gas

Title:	etaconazole_RR_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209688
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_CONF100_gas
Cl	0.432921	1.002695	-2.448551
Cl	3.056569	4.379154	0.725375
O	-1.388572	-0.433168	-0.626418
O	-0.671155	-1.036527	1.416667
N	-0.051737	-3.039524	-0.415852
N	-0.957038	-3.404909	-1.328261
N	-0.821175	-4.943459	0.299009
C	-0.250831	-0.645240	0.142918
C	-2.567195	-0.723634	0.102160
C	-2.040347	-1.383802	1.378222
C	0.613248	-1.767819	-0.470869
C	0.581465	0.626509	0.257786
C	-3.403932	0.527570	0.327787
C	-2.704640	1.651632	1.078192
C	0.923032	1.411187	-0.842506
C	1.048072	1.036184	1.503072
C	1.681223	2.565054	-0.703703
C	1.808352	2.180719	1.664649
C	0.011197	-3.966991	0.551620
C	2.117573	2.943805	0.552633
C	-1.389363	-4.550937	-0.861575
H	-3.151218	-1.441019	-0.481527
H	-2.521682	-1.005159	2.282655
H	-2.168734	-2.470263	1.356973
H	1.546725	-1.845900	0.087955
H	0.855969	-1.543716	-1.507313
H	-3.741872	0.895723	-0.643873
H	-4.309179	0.223413	0.862650
H	-1.845277	2.027745	0.525156
H	-3.386257	2.488717	1.226712
H	-2.354453	1.344205	2.064656
H	0.799882	0.451027	2.376313
H	1.924163	3.159970	-1.572477
H	2.151219	2.476173	2.646048
H	0.669309	-3.886550	1.402888
H	-2.135719	-5.130762	-1.381718

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	1.728136
Cl2	C20	1.723885
O3	C9	1.415750
O3	C8	1.389715
O4	C10	1.413069
O4	C8	1.397217
N5	C11	1.436129
N5	C19	1.341700
N5	N6	1.336251
N6	C21	1.310756
N7	C21	1.350506
N7	C19	1.307725
C8	C11	1.543875
C8	C12	1.524223
C9	C10	1.530270
C9	C13	1.522021
C9	H22	1.093807
C10	H24	1.094227
C10	H23	1.092270
C11	H25	1.090761
C11	H26	1.087820
C12	C15	1.393926
C12	C16	1.391507
C13	C14	1.521720
C13	H28	1.094560
C13	H27	1.092640
C14	H31	1.090987
C14	H30	1.089666
C14	H29	1.088951
C15	C17	1.387634
C16	C18	1.383508
C16	H32	1.080073
C17	C20	1.382835
C17	H33	1.080608
C18	C20	1.383654
C18	H34	1.080738
C19	H35	1.078999
C21	H36	1.078792

Total SCF energy

	Value	Units
Total Energy	-1777.69839129	Eh
Nuclear Repulsion	2048.40210562	Eh
Electronic Energy	-3826.10049690	Eh
One Electron Energy	-6510.18041936	Eh
Two Electron Energy	2684.07992246	Eh
Potential Energy	-3550.50714222	Eh
Kinetic Energy	1772.80875094	Eh
Virial Ratio	2.00275813
Dispersion correction	-0.021852527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.45281	21.32855	-0.12426
y	-11.38271	11.92928	0.54656
z	11.10004	-10.31259	0.78745
μ [Debye]			2.45683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69839129	Eh
Final Single Point Energy	-1777.72024381
Nuclear Repulsion	2048.40210562	Eh
Dispersion correction	-0.021852527	Eh

Report data

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