etaconazole_RR_CONF73_water

Title:	etaconazole_RR_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209510
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_CONF73_water
Cl	0.387481	1.074326	-2.187932
Cl	3.345570	4.215080	0.935959
O	-1.315302	-0.408257	-0.335844
O	-0.523281	-1.157587	1.626828
N	-0.170437	-2.965923	-0.544384
N	-0.819944	-3.144431	-1.697921
N	-1.425411	-4.708656	-0.206674
C	-0.140974	-0.689543	0.364202
C	-2.447036	-0.603398	0.507237
C	-1.821088	-0.653942	1.889621
C	0.656553	-1.812435	-0.311392
C	0.725205	0.561326	0.478679
C	-3.454331	0.509539	0.320103
C	-4.010407	0.591172	-1.092446
C	1.002703	1.396715	-0.602693
C	1.305774	0.886653	1.700407
C	1.804681	2.520315	-0.470833
C	2.109808	2.002701	1.860920
C	-0.552357	-3.895065	0.334326
C	2.348388	2.814668	0.767068
C	-1.550715	-4.197589	-1.446831
H	-2.912312	-1.567858	0.262476
H	-1.773757	0.340389	2.349949
H	-2.330583	-1.331482	2.572411
H	1.495958	-2.094243	0.324142
H	1.063267	-1.489702	-1.266456
H	-4.269039	0.335778	1.028464
H	-2.995382	1.461555	0.601080
H	-3.229306	0.823751	-1.816479
H	-4.476260	-0.349158	-1.392773
H	-4.769439	1.370177	-1.165159
H	1.127609	0.255869	2.559567
H	2.000464	3.152992	-1.325230
H	2.540273	2.228046	2.826332
H	-0.157014	-3.958557	1.334957
H	-2.198046	-4.624708	-2.196559

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	1.730727
Cl2	C20	1.727440
O3	C9	1.424671
O3	C8	1.395791
O4	C10	1.416694
O4	C8	1.399803
N5	C11	1.438309
N5	N6	1.335804
N5	C19	1.334653
N6	C21	1.306221
N7	C21	1.347175
N7	C19	1.310280
C8	C11	1.534067
C8	C12	1.525793
C9	C10	1.518338
C9	C13	1.512710
C9	H22	1.098441
C10	H23	1.096739
C10	H24	1.088507
C11	H25	1.089917
C11	H26	1.087070
C12	C15	1.394362
C12	C16	1.391229
C13	C14	1.520256
C13	H28	1.093580
C13	H27	1.093489
C14	H30	1.091529
C14	H29	1.090154
C14	H31	1.090076
C15	C17	1.386735
C16	C18	1.384846
C16	H32	1.080642
C17	C20	1.383712
C17	H33	1.081021
C18	C20	1.383012
C18	H34	1.080787
C19	H35	1.077771
C21	H36	1.078684

Solvation input


CPCM Dielectric	-0.02714881Eh
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	-1777.71851326	Eh
Nuclear Repulsion	2032.80402359	Eh
Electronic Energy	-3810.52253684	Eh
One Electron Energy	-6479.29484942	Eh
Two Electron Energy	2668.77231257	Eh
Potential Energy	-3550.54972985	Eh
Kinetic Energy	1772.83121659	Eh
Virial Ratio	2.00275677
Dispersion correction	-0.020427329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.63353	24.72986	0.09634
y	-12.24411	13.07582	0.83171
z	6.15064	-4.31507	1.83557
μ [Debye]			5.12810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71851326	Eh
Final Single Point Energy	-1777.73894059
CPCM Dielectric	-0.02714881	Eh
Nuclear Repulsion	2032.80402359	Eh
Dispersion correction	-0.020427329	Eh

Report data

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