etaconazole_RR_CONF40_octanol

Title:	etaconazole_RR_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209602
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_CONF40_octanol
Cl	-0.232281	1.050567	-2.533445
Cl	3.832587	2.533010	0.572337
O	-2.334133	0.087452	-0.696092
O	-1.750805	-0.961120	1.203377
N	0.134265	-2.583056	-0.452924
N	0.107297	-3.335263	0.648532
N	2.180798	-3.254813	-0.194187
C	-1.297136	-0.606052	-0.071449
C	-3.257848	0.524535	0.295537
C	-3.108442	-0.571285	1.338743
C	-1.025151	-1.866417	-0.913679
C	-0.027730	0.230651	0.072632
C	-2.946287	1.927232	0.796904
C	-4.078025	2.493220	1.641296
C	0.514418	0.977750	-0.971107
C	0.677912	0.212374	1.272851
C	1.695185	1.691731	-0.825504
C	1.860465	0.910497	1.444408
C	1.377550	-2.537602	-0.939924
C	2.358582	1.650708	0.387294
C	1.352654	-3.719362	0.762166
H	-4.249741	0.509785	-0.163179
H	-3.275504	-0.235000	2.362948
H	-3.777395	-1.414624	1.139668
H	-0.858714	-1.595469	-1.955001
H	-1.892252	-2.526439	-0.877120
H	-2.016468	1.928384	1.373516
H	-2.778323	2.573297	-0.068343
H	-5.008555	2.550809	1.073329
H	-4.271744	1.889487	2.529840
H	-3.840002	3.500376	1.983643
H	0.300212	-0.364617	2.104392
H	2.088644	2.268282	-1.651272
H	2.381012	0.871010	2.391054
H	1.640808	-1.988119	-1.830568
H	1.677704	-4.364349	1.563911

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	1.733136
Cl2	C20	1.727828
O3	C9	1.423945
O3	C8	1.395166
O4	C10	1.418969
O4	C8	1.398953
N5	C11	1.438788
N5	C19	1.336036
N5	N6	1.334072
N6	C21	1.308189
N7	C21	1.347679
N7	C19	1.309856
C8	C11	1.540080
C8	C12	1.527162
C9	C13	1.521840
C9	C10	1.520336
C9	H22	1.092927
C10	H24	1.094692
C10	H23	1.090868
C11	H26	1.090335
C11	H25	1.088791
C12	C15	1.393367
C12	C16	1.392405
C13	C14	1.521240
C13	H27	1.094096
C13	H28	1.092824
C14	H29	1.091691
C14	H30	1.091573
C14	H31	1.090055
C15	C17	1.387508
C16	C18	1.383922
C16	H32	1.080295
C17	C20	1.382989
C17	H33	1.081256
C18	C20	1.383301
C18	H34	1.081049
C19	H35	1.079112
C21	H36	1.079102

Solvation input


CPCM Dielectric	-0.02456844Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72424535	Eh
Nuclear Repulsion	2063.21885472	Eh
Electronic Energy	-3840.94310007	Eh
One Electron Energy	-6540.28341517	Eh
Two Electron Energy	2699.34031510	Eh
Potential Energy	-3550.52940883	Eh
Kinetic Energy	1772.80516348	Eh
Virial Ratio	2.00277474
Dispersion correction	-0.021514829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.32638	25.36459	-1.96179
y	-1.63417	2.53834	0.90417
z	11.99296	-11.88006	0.11290
μ [Debye]			5.49810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72424535	Eh
Final Single Point Energy	-1777.74576018
CPCM Dielectric	-0.02456844	Eh
Nuclear Repulsion	2063.21885472	Eh
Dispersion correction	-0.021514829	Eh

Report data

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