etaconazole_RR_CONF2_gas

Title:	etaconazole_RR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437973
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF2_gas
Cl	-0.399987	1.142749	-2.456978
Cl	3.728512	2.596891	0.574561
O	-2.370444	-0.040953	-0.629080
O	-1.732215	-1.142105	1.188082
N	0.154244	-2.663068	-0.445561
N	1.360855	-2.474586	-0.988628
N	1.503241	-3.849565	0.776274
C	-1.289653	-0.712374	-0.066771
C	-3.123415	0.557173	0.413386
C	-2.568325	-0.117820	1.682613
C	-0.994302	-1.945427	-0.925245
C	-0.050089	0.169410	0.074037
C	-2.996988	2.071102	0.417443
C	-3.908004	2.711962	1.455755
C	0.414773	1.004743	-0.939007
C	0.712548	0.092916	1.235325
C	1.569893	1.756582	-0.788445
C	1.871496	0.828033	1.407869
C	0.259291	-3.481076	0.613084
C	2.290295	1.664192	0.388592
C	2.136127	-3.206046	-0.228099
H	-4.172451	0.285366	0.251928
H	-2.002565	0.594212	2.296915
H	-3.338856	-0.570924	2.306121
H	-0.794909	-1.647849	-1.952347
H	-1.869048	-2.597588	-0.918276
H	-1.956775	2.352653	0.604097
H	-3.246448	2.447417	-0.576648
H	-3.829483	3.797670	1.425180
H	-4.954549	2.455595	1.282583
H	-3.657268	2.401909	2.472009
H	0.398001	-0.570008	2.029247
H	1.906034	2.399036	-1.589554
H	2.443328	0.743324	2.320871
H	-0.583916	-3.774278	1.218524
H	3.197306	-3.281790	-0.404822

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	1.728327
Cl2	C20	1.724233
O3	C9	1.418258
O3	C8	1.391081
O4	C8	1.398280
O4	C10	1.411666
N5	C19	1.341977
N5	N6	1.336547
N5	C11	1.436754
N6	C21	1.309383
N7	C19	1.307603
N7	C21	1.350343
C8	C11	1.531218
C8	C12	1.527707
C9	C13	1.519204
C9	C10	1.540999
C9	H22	1.095639
C10	H24	1.089855
C10	H23	1.097470
C11	H25	1.087772
C11	H26	1.091120
C12	C15	1.392888
C12	C16	1.391422
C13	H27	1.093688
C13	H28	1.091815
C13	C14	1.522742
C14	H29	1.088973
C14	H31	1.091684
C14	H30	1.091315
C15	C17	1.386446
C16	H32	1.081074
C16	C18	1.383231
C17	C20	1.383088
C17	H33	1.080515
C18	C20	1.383286
C18	H34	1.080620
C19	H35	1.078667
C21	H36	1.078457

Total SCF energy

	Value	Units
Total Energy	-1777.70042050	Eh
Nuclear Repulsion	2070.10530577	Eh
Electronic Energy	-3847.80572627	Eh
One Electron Energy	-6553.72808380	Eh
Two Electron Energy	2705.92235754	Eh
Potential Energy	-3550.51676842	Eh
Kinetic Energy	1772.81634792	Eh
Virial Ratio	2.00275498
Dispersion correction	-0.021808992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.71785	24.12603	-1.59183
y	-0.69666	1.37265	0.67600
z	12.60427	-11.97902	0.62525
μ [Debye]			4.67430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7004205	Eh
Final Single Point Energy	-1777.72222949
Nuclear Repulsion	2070.10530577	Eh
Dispersion correction	-0.021808992	Eh

Report data

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