etaconazole_RS_CONF104_gas

Title:	etaconazole_RS_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209492
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_CONF104_gas
Cl	0.698430	-1.539951	2.393949
Cl	4.397535	-1.666526	-1.435192
O	-1.883020	0.361228	-0.775681
O	-1.843346	-0.989994	0.993472
N	-0.465307	2.366788	0.660048
N	-1.209150	3.262086	0.003093
N	0.966026	3.784859	-0.155148
C	-1.133268	0.015935	0.346887
C	-2.700139	-0.740410	-1.147259
C	-2.441361	-1.758278	-0.025058
C	-1.061800	1.222778	1.290763
C	0.262192	-0.447209	-0.077147
C	-4.145019	-0.288901	-1.292303
C	-4.728823	0.382636	-0.057950
C	1.130924	-1.136673	0.767688
C	0.731585	-0.128721	-1.348255
C	2.400098	-1.516149	0.355623
C	1.994528	-0.492123	-1.781316
C	0.832441	2.693290	0.550930
C	2.822046	-1.193075	-0.921930
C	-0.311946	4.092186	-0.465579
H	-2.353956	-1.141581	-2.106883
H	-3.350937	-2.212383	0.370075
H	-1.773787	-2.560646	-0.359739
H	-0.490230	0.964100	2.181848
H	-2.070591	1.493381	1.599313
H	-4.738471	-1.166619	-1.565797
H	-4.212400	0.394211	-2.142351
H	-4.201572	1.307740	0.171134
H	-5.775111	0.636612	-0.225054
H	-4.689241	-0.256752	0.824959
H	0.091058	0.428912	-2.016743
H	3.049770	-2.056712	1.029086
H	2.330699	-0.226598	-2.773391
H	1.627384	2.115769	0.998137
H	-0.587316	4.956933	-1.048516

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	1.730436
Cl2	C20	1.723299
O3	C9	1.421042
O3	C8	1.393382
O4	C10	1.409002
O4	C8	1.390747
N5	C11	1.436093
N5	C19	1.342632
N5	N6	1.336582
N6	C21	1.309082
N7	C21	1.350566
N7	C19	1.306872
C8	C11	1.533780
C8	C12	1.530234
C9	C10	1.536996
C9	C13	1.520716
C9	H22	1.096202
C10	H24	1.096112
C10	H23	1.090720
C11	H25	1.089789
C11	H26	1.089077
C12	C15	1.394203
C12	C16	1.391934
C13	C14	1.521649
C13	H27	1.094245
C13	H28	1.092595
C14	H31	1.090831
C14	H30	1.089562
C14	H29	1.089170
C15	C17	1.387300
C16	C18	1.383701
C16	H32	1.080789
C17	C20	1.383676
C17	H33	1.080664
C18	C20	1.383714
C18	H34	1.080614
C19	H35	1.079564
C21	H36	1.078625

Total SCF energy

	Value	Units
Total Energy	-1777.69891659	Eh
Nuclear Repulsion	2055.60269506	Eh
Electronic Energy	-3833.30161165	Eh
One Electron Energy	-6524.50721393	Eh
Two Electron Energy	2691.20560228	Eh
Potential Energy	-3550.51426023	Eh
Kinetic Energy	1772.81534364	Eh
Virial Ratio	2.00275470
Dispersion correction	-0.021556322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.62709	31.80373	-0.82336
y	6.18521	-7.40459	-1.21938
z	-5.81517	5.60880	-0.20637
μ [Debye]			3.77643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69891659	Eh
Final Single Point Energy	-1777.72047291
Nuclear Repulsion	2055.60269506	Eh
Dispersion correction	-0.021556322	Eh

Report data

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