etaconazole_RS_CONF127_gas

Title:	etaconazole_RS_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209485
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_CONF127_gas
Cl	0.468109	-1.261603	2.551711
Cl	4.320222	-1.620701	-1.109087
O	-2.053685	0.201371	-0.888529
O	-2.041692	-0.947988	1.009357
N	-0.449741	2.297067	0.570526
N	-0.774483	3.019215	-0.505007
N	1.323192	3.479561	0.144900
C	-1.333997	0.009676	0.288499
C	-2.707165	-1.015916	-1.218264
C	-2.538743	-1.861038	0.058629
C	-1.335196	1.304893	1.109622
C	0.092560	-0.441219	-0.031859
C	-4.144447	-0.734275	-1.624184
C	-4.965996	0.005527	-0.578758
C	0.949002	-1.012150	0.906958
C	0.604037	-0.220952	-1.307460
C	2.246121	-1.380458	0.582033
C	1.895360	-0.574641	-1.655317
C	0.810338	2.576971	0.938424
C	2.709221	-1.162442	-0.703209
C	0.314936	3.714420	-0.721725
H	-2.188324	-1.497628	-2.056088
H	-3.476041	-2.276021	0.432209
H	-1.837251	-2.687412	-0.100439
H	-1.017134	1.081653	2.127100
H	-2.347466	1.706513	1.146485
H	-4.612278	-1.693284	-1.866576
H	-4.138723	-0.162226	-2.555195
H	-4.560593	0.997864	-0.388325
H	-5.992267	0.131002	-0.922485
H	-5.008333	-0.527010	0.372284
H	-0.025240	0.254602	-2.046487
H	2.887004	-1.826737	1.328946
H	2.264415	-0.387604	-2.653592
H	1.296684	2.106582	1.779823
H	0.383417	4.424818	-1.530593

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	1.731675
Cl2	C20	1.723387
O3	C9	1.420404
O3	C8	1.392872
O4	C10	1.408760
O4	C8	1.391973
N5	C11	1.434944
N5	C19	1.342198
N5	N6	1.335562
N6	C21	1.310386
N7	C21	1.350103
N7	C19	1.306663
C8	C11	1.533568
C8	C12	1.530033
C9	C10	1.540472
C9	C13	1.519826
C9	H22	1.096901
C10	H24	1.095576
C10	H23	1.091009
C11	H26	1.089655
C11	H25	1.089156
C12	C15	1.393138
C12	C16	1.391864
C13	C14	1.521567
C13	H27	1.094220
C13	H28	1.092728
C14	H31	1.090811
C14	H30	1.089552
C14	H29	1.088737
C15	C17	1.386991
C16	C18	1.383335
C16	H32	1.080880
C17	C20	1.383416
C17	H33	1.080636
C18	C20	1.383615
C18	H34	1.080619
C19	H35	1.079699
C21	H36	1.078713

Total SCF energy

	Value	Units
Total Energy	-1777.69886783	Eh
Nuclear Repulsion	2065.41753774	Eh
Electronic Energy	-3843.11640556	Eh
One Electron Energy	-6544.23311139	Eh
Two Electron Energy	2701.11670582	Eh
Potential Energy	-3550.51677853	Eh
Kinetic Energy	1772.81791070	Eh
Virial Ratio	2.00275322
Dispersion correction	-0.021733971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.69032	31.66635	-1.02396
y	3.60075	-4.73813	-1.13738
z	-8.49044	8.32701	-0.16343
μ [Debye]			3.91209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69886783	Eh
Final Single Point Energy	-1777.7206018
Nuclear Repulsion	2065.41753774	Eh
Dispersion correction	-0.021733971	Eh

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