etaconazole_RR_CONF44_gas

Title:	etaconazole_RR_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209665
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_CONF44_gas
Cl	0.425304	0.998596	-2.364227
Cl	3.204257	4.300053	0.757293
O	-1.298735	-0.501650	-0.533161
O	-0.586176	-1.106016	1.496557
N	-0.068062	-3.049670	-0.488171
N	-0.001706	-4.011104	0.437581
N	-1.507770	-4.542163	-1.137357
C	-0.151785	-0.704589	0.238320
C	-2.441899	-0.429017	0.306852
C	-1.839519	-0.500241	1.710244
C	0.687789	-1.836414	-0.364006
C	0.683685	0.572695	0.326883
C	-3.239526	0.831305	0.036161
C	-4.500385	0.895471	0.888003
C	0.977129	1.381255	-0.769865
C	1.223615	0.945803	1.554127
C	1.749327	2.526665	-0.643385
C	1.995747	2.083874	1.706286
C	-0.978276	-3.379837	-1.417663
C	2.249311	2.873983	0.598911
C	-0.876286	-4.884752	0.006665
H	-3.066658	-1.310106	0.112840
H	-1.730434	0.502530	2.146805
H	-2.411263	-1.118947	2.400636
H	1.546991	-2.038923	0.273354
H	1.058295	-1.536888	-1.344177
H	-2.607986	1.704271	0.225079
H	-3.507258	0.863961	-1.021903
H	-5.147287	0.035179	0.709210
H	-4.274090	0.920930	1.955556
H	-5.078580	1.790338	0.662251
H	1.033367	0.326898	2.420034
H	1.957564	3.137941	-1.509839
H	2.395513	2.349241	2.674621
H	-1.207927	-2.754176	-2.265622
H	-1.063045	-5.807857	0.532581

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	1.730008
Cl2	C20	1.723567
O3	C9	1.420465
O3	C8	1.397090
O4	C10	1.408366
O4	C8	1.390324
N5	C11	1.434823
N5	C19	1.342183
N5	N6	1.336329
N6	C21	1.309137
N7	C21	1.350898
N7	C19	1.307646
C8	C11	1.532550
C8	C12	1.528826
C9	C10	1.528870
C9	C13	1.515881
C9	H22	1.097398
C10	H23	1.099106
C10	H24	1.089188
C11	H26	1.089828
C11	H25	1.088791
C12	C15	1.393820
C12	C16	1.391712
C13	C14	1.522996
C13	H27	1.093893
C13	H28	1.091900
C14	H30	1.091571
C14	H29	1.091124
C14	H31	1.089064
C15	C17	1.387174
C16	C18	1.383671
C16	H32	1.081218
C17	C20	1.383442
C17	H33	1.080631
C18	C20	1.383780
C18	H34	1.080697
C19	H35	1.078529
C21	H36	1.078698

Total SCF energy

	Value	Units
Total Energy	-1777.70170940	Eh
Nuclear Repulsion	2020.77230594	Eh
Electronic Energy	-3798.47401534	Eh
One Electron Energy	-6454.73450803	Eh
Two Electron Energy	2656.26049268	Eh
Potential Energy	-3550.51555058	Eh
Kinetic Energy	1772.81384117	Eh
Virial Ratio	2.00275712
Dispersion correction	-0.020112520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.66416	25.35260	-0.31156
y	-9.99440	11.22714	1.23273
z	9.64264	-9.10790	0.53474
μ [Debye]			3.50607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7017094	Eh
Final Single Point Energy	-1777.72182192
Nuclear Repulsion	2020.77230594	Eh
Dispersion correction	-0.020112520	Eh

Report data

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