etaconazole_RS_CONF29_octanol

Title:	etaconazole_RS_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437802
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_RS_CONF29_octanol
Cl	-0.046686	-0.786569	-2.493863
Cl	4.547670	-1.723892	0.036123
O	-2.115196	-0.751341	-0.380120
O	-1.594250	0.119400	1.627826
N	-0.320494	2.379503	0.220380
N	0.838002	2.589312	-0.409254
N	0.824904	3.631723	1.571218
C	-1.208292	0.082376	0.284056
C	-3.134934	-1.174668	0.525103
C	-2.972442	-0.197022	1.675771
C	-1.316522	1.495763	-0.325752
C	0.218265	-0.435545	0.205042
C	-4.493019	-1.135295	-0.141322
C	-4.615988	-2.072441	-1.332435
C	0.817699	-0.811683	-0.994985
C	1.007789	-0.471460	1.350504
C	2.142817	-1.215343	-1.055004
C	2.334953	-0.863479	1.317884
C	-0.311387	2.999748	1.403996
C	2.892114	-1.233838	0.107716
C	1.490953	3.345597	0.434348
H	-2.914523	-2.196623	0.859248
H	-3.593360	0.697292	1.537499
H	-3.201319	-0.627245	2.649708
H	-2.308258	1.904778	-0.126232
H	-1.185315	1.469671	-1.404751
H	-4.717706	-0.108455	-0.444907
H	-5.235868	-1.403986	0.615426
H	-4.427738	-3.109308	-1.047211
H	-5.619771	-2.027307	-1.756372
H	-3.913583	-1.812112	-2.124890
H	0.586243	-0.182228	2.301983
H	2.582085	-1.504472	-1.999618
H	2.919985	-0.874685	2.226956
H	-1.140923	2.974006	2.092759
H	2.483337	3.711488	0.220557

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	1.730441
Cl2	C20	1.728046
O3	C9	1.427760
O3	C8	1.399532
O4	C8	1.398589
O4	C10	1.414862
N5	N6	1.335130
N5	C19	1.336313
N5	C11	1.439211
N6	C21	1.307661
N7	C21	1.348318
N7	C19	1.310921
C8	C11	1.543127
C8	C12	1.519720
C9	H22	1.097555
C9	C13	1.513297
C9	C10	1.518628
C10	H24	1.089050
C10	H23	1.097477
C11	H26	1.087260
C11	H25	1.091165
C12	C16	1.391661
C12	C15	1.393150
C13	H28	1.093932
C13	C14	1.520564
C13	H27	1.094097
C14	H29	1.091734
C14	H30	1.090569
C14	H31	1.090472
C15	C17	1.386536
C16	H32	1.080124
C16	C18	1.384235
C17	H33	1.081133
C17	C20	1.383368
C18	C20	1.382787
C18	H34	1.081111
C19	H35	1.078512
C21	H36	1.079078

Solvation input


CPCM Dielectric	-0.02476776Eh
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	-1777.72611540	Eh
Nuclear Repulsion	2048.65885243	Eh
Electronic Energy	-3826.38496783	Eh
One Electron Energy	-6511.44498190	Eh
Two Electron Energy	2685.06001407	Eh
Potential Energy	-3550.52947678	Eh
Kinetic Energy	1772.80336139	Eh
Virial Ratio	2.00277682
Dispersion correction	-0.020675901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.05334	31.40604	-2.64729
y	0.57996	-1.27473	-0.69478
z	6.79594	-5.98465	0.81129
μ [Debye]			7.25596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7261154	Eh
Final Single Point Energy	-1777.7467913
CPCM Dielectric	-0.02476776	Eh
Nuclear Repulsion	2048.65885243	Eh
Dispersion correction	-0.020675901	Eh

Report data

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