etaconazole_RS_CONF18_gas

Title:	etaconazole_RS_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209479
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_CONF18_gas
Cl	1.232016	-0.819813	2.408507
Cl	4.224850	-3.457701	-1.118048
O	-1.101854	0.500514	-1.225164
O	-1.225618	-0.102749	0.919971
N	-0.844775	2.686929	0.558967
N	-1.187366	3.562750	-0.390492
N	-2.523455	3.783667	1.397547
C	-0.349597	0.356684	-0.059058
C	-2.346254	-0.175184	-1.086485
C	-2.180871	-0.896311	0.252461
C	0.201564	1.726738	0.351051
C	0.803641	-0.621334	-0.289248
C	-3.497166	0.816339	-1.127552
C	-4.848545	0.124059	-1.234130
C	1.551116	-1.181058	0.746192
C	1.165313	-0.961810	-1.589137
C	2.600782	-2.053183	0.497983
C	2.208884	-1.828367	-1.862695
C	-1.656303	2.829142	1.618175
C	2.921282	-2.373345	-0.809103
C	-2.192958	4.199695	0.155296
H	-2.448526	-0.891996	-1.909332
H	-3.090511	-0.922383	0.852885
H	-1.820859	-1.923856	0.121647
H	0.850122	2.105927	-0.436792
H	0.794858	1.632928	1.260094
H	-3.352967	1.479075	-1.983304
H	-3.469788	1.452141	-0.238092
H	-4.918233	-0.484831	-2.137353
H	-5.047197	-0.529128	-0.382281
H	-5.655416	0.854487	-1.269433
H	0.611641	-0.535552	-2.413421
H	3.160305	-2.475475	1.320311
H	2.462857	-2.075044	-2.883675
H	-1.573367	2.228108	2.509832
H	-2.705284	4.998179	-0.357731

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	1.730784
Cl2	C20	1.723533
O3	C9	1.422790
O3	C8	1.395128
O4	C10	1.409900
O4	C8	1.391758
N5	C11	1.435277
N5	C19	1.341911
N5	N6	1.336377
N6	C21	1.309503
N7	C21	1.351109
N7	C19	1.308338
C8	C11	1.532650
C8	C12	1.529531
C9	C10	1.529756
C9	C13	1.519672
C9	H22	1.096064
C10	H24	1.096617
C10	H23	1.090245
C11	H26	1.089567
C11	H25	1.088627
C12	C15	1.394326
C12	C16	1.391561
C13	C14	1.522116
C13	H28	1.093679
C13	H27	1.091936
C14	H30	1.091679
C14	H29	1.091520
C14	H31	1.088950
C15	C17	1.387086
C16	C18	1.383761
C16	H32	1.080598
C17	C20	1.383365
C17	H33	1.080565
C18	C20	1.383679
C18	H34	1.080626
C19	H35	1.078505
C21	H36	1.078541

Total SCF energy

	Value	Units
Total Energy	-1777.70233708	Eh
Nuclear Repulsion	2023.10479192	Eh
Electronic Energy	-3800.80712900	Eh
One Electron Energy	-6459.46632988	Eh
Two Electron Energy	2658.65920088	Eh
Potential Energy	-3550.51172172	Eh
Kinetic Energy	1772.80938464	Eh
Virial Ratio	2.00276000
Dispersion correction	-0.020765594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.91434	31.85904	-0.05530
y	10.42014	-11.54491	-1.12477
z	-9.23589	8.77507	-0.46082
μ [Debye]			3.09276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70233708	Eh
Final Single Point Energy	-1777.72310267
Nuclear Repulsion	2023.10479192	Eh
Dispersion correction	-0.020765594	Eh

Report data

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