etaconazole_RR_CONF38_octanol

Title:	etaconazole_RR_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437920
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_CONF38_octanol
Cl	-0.238498	0.818563	-2.554826
Cl	3.817685	2.469452	0.479843
O	-2.384847	0.051791	-0.648928
O	-1.817696	-0.902154	1.302275
N	0.129415	-2.557204	-0.413254
N	0.330592	-3.109057	0.784395
N	2.224470	-3.119055	-0.413266
C	-1.358870	-0.626476	0.008721
C	-3.266890	0.604128	0.321715
C	-3.142362	-0.411914	1.446888
C	-1.120609	-1.937901	-0.765493
C	-0.072785	0.193228	0.105124
C	-2.893870	2.028730	0.705935
C	-3.995116	2.704126	1.509149
C	0.491513	0.854791	-0.982964
C	0.621389	0.250837	1.310746
C	1.681153	1.560582	-0.877441
C	1.812326	0.943062	1.444619
C	1.267184	-2.561972	-1.113047
C	2.331675	1.597993	0.342563
C	1.598009	-3.432352	0.738207
H	-4.267991	0.594859	-0.116969
H	-3.252713	0.018850	2.443501
H	-3.867562	-1.224788	1.341593
H	-1.100938	-1.743648	-1.836761
H	-1.939832	-2.631016	-0.568296
H	-1.959538	2.040303	1.275252
H	-2.708974	2.596975	-0.209220
H	-4.927050	2.755166	0.942765
H	-4.206384	2.179604	2.443207
H	-3.714143	3.724512	1.770557
H	0.226950	-0.258739	2.177356
H	2.092070	2.069134	-1.738482
H	2.322723	0.964230	2.397499
H	1.343899	-2.161491	-2.112687
H	2.090692	-3.920026	1.565417

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	1.733487
Cl2	C20	1.728153
O3	C8	1.394696
O3	C9	1.423104
O4	C8	1.399929
O4	C10	1.419855
N5	C19	1.335759
N5	N6	1.333933
N5	C11	1.438808
N6	C21	1.308816
N7	C21	1.347775
N7	C19	1.310126
C8	C11	1.541432
C8	C12	1.528144
C9	H22	1.093038
C9	C13	1.521926
C9	C10	1.521139
C10	H23	1.091317
C10	H24	1.094425
C11	H25	1.088915
C11	H26	1.091064
C12	C15	1.392851
C12	C16	1.392380
C13	H27	1.094181
C13	H28	1.092976
C13	C14	1.521202
C14	H31	1.090169
C14	H30	1.091889
C14	H29	1.091740
C15	C17	1.387270
C16	C18	1.383990
C16	H32	1.079936
C17	H33	1.081143
C17	C20	1.383108
C18	H34	1.081172
C18	C20	1.383179
C19	H35	1.079607
C21	H36	1.079277

Solvation input


CPCM Dielectric	-0.02453259Eh
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	-1777.72358500	Eh
Nuclear Repulsion	2072.13226438	Eh
Electronic Energy	-3849.85584938	Eh
One Electron Energy	-6558.23915903	Eh
Two Electron Energy	2708.38330964	Eh
Potential Energy	-3550.52296424	Eh
Kinetic Energy	1772.79937923	Eh
Virial Ratio	2.00277764
Dispersion correction	-0.021797686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.26419	25.15641	-2.10778
y	0.00528	0.84455	0.84983
z	12.08566	-11.91560	0.17006
μ [Debye]			5.79278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.723585	Eh
Final Single Point Energy	-1777.74538269
CPCM Dielectric	-0.02453259	Eh
Nuclear Repulsion	2072.13226438	Eh
Dispersion correction	-0.021797686	Eh

Report data

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