etaconazole_RS_CONF139_water

Title:	etaconazole_RS_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209340
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_CONF139_water
Cl	0.339695	0.910344	-1.898086
Cl	4.450663	-2.138290	-0.473461
O	-1.968999	0.047871	-0.419030
O	-1.868680	-1.305972	1.338147
N	-0.442999	2.048160	1.155631
N	-1.048701	2.990042	0.428379
N	1.150835	3.411171	0.585851
C	-1.189785	-0.270228	0.684542
C	-2.680265	-1.118244	-0.832077
C	-2.411160	-2.113538	0.305221
C	-1.146786	0.903363	1.668319
C	0.224243	-0.725114	0.305649
C	-4.143161	-0.775159	-1.051414
C	-4.858286	-0.212304	0.167334
C	0.956796	-0.259086	-0.784609
C	0.859722	-1.631389	1.154075
C	2.253386	-0.694336	-1.030630
C	2.150277	-2.076980	0.935588
C	0.863381	2.308961	1.231300
C	2.837450	-1.601579	-0.167745
C	-0.055358	3.778250	0.114399
H	-2.254953	-1.491052	-1.769037
H	-3.309096	-2.603241	0.681025
H	-1.701737	-2.888616	0.000062
H	-0.654048	0.584212	2.586262
H	-2.162924	1.205521	1.918563
H	-4.641901	-1.686858	-1.390633
H	-4.216693	-0.067824	-1.881477
H	-4.865219	-0.910155	1.006208
H	-4.406194	0.718586	0.509700
H	-5.899333	0.003427	-0.073527
H	0.331619	-2.008348	2.018870
H	2.796425	-0.319692	-1.886918
H	2.605348	-2.782262	1.616242
H	1.554660	1.690250	1.781948
H	-0.209101	4.666832	-0.477361

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	1.728644
Cl2	C20	1.727419
O3	C9	1.427001
O3	C8	1.387888
O4	C10	1.418937
O4	C8	1.400308
N5	C11	1.438306
N5	N6	1.335257
N5	C19	1.334306
N6	C21	1.306364
N7	C21	1.346074
N7	C19	1.309237
C8	C12	1.532957
C8	C11	1.531986
C9	C10	1.535081
C9	C13	1.518513
C9	H22	1.094427
C10	H24	1.094143
C10	H23	1.089645
C11	H25	1.089618
C11	H26	1.089247
C12	C16	1.394631
C12	C15	1.393728
C13	C14	1.521038
C13	H27	1.093163
C13	H28	1.093039
C14	H29	1.091217
C14	H31	1.090107
C14	H30	1.090027
C15	C17	1.389645
C16	C18	1.382686
C16	H32	1.081139
C17	C20	1.381590
C17	H33	1.080962
C18	C20	1.384036
C18	H34	1.080649
C19	H35	1.078834
C21	H36	1.078608

Solvation input


CPCM Dielectric	-0.03072417Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71458612	Eh
Nuclear Repulsion	2081.89778997	Eh
Electronic Energy	-3859.61237609	Eh
One Electron Energy	-6577.82445673	Eh
Two Electron Energy	2718.21208064	Eh
Potential Energy	-3550.54608818	Eh
Kinetic Energy	1772.83150206	Eh
Virial Ratio	2.00275440
Dispersion correction	-0.022003740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.85940	30.86051	-0.99888
y	-3.66974	1.25259	-2.41715
z	7.62701	-6.70805	0.91897
μ [Debye]			7.04627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71458612	Eh
Final Single Point Energy	-1777.73658986
CPCM Dielectric	-0.03072417	Eh
Nuclear Repulsion	2081.89778997	Eh
Dispersion correction	-0.022003740	Eh

Report data

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