etaconazole_RS_CONF48_water

Title:	etaconazole_RS_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209310
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_CONF48_water
Cl	1.496299	0.348897	-2.167262
Cl	4.182465	-3.705107	0.007362
O	-1.109294	0.350461	-0.820643
O	-1.284550	-0.154606	1.348324
N	-0.832789	2.618557	0.873264
N	-1.121951	3.428299	-0.149732
N	-2.531343	3.788628	1.559334
C	-0.379369	0.250155	0.365987
C	-2.373861	-0.295963	-0.674344
C	-2.258092	-0.954252	0.697213
C	0.188429	1.610781	0.783473
C	0.769591	-0.749958	0.231879
C	-3.504611	0.713262	-0.786676
C	-4.864726	0.036385	-0.867908
C	1.641465	-0.772897	-0.855457
C	1.008571	-1.659700	1.257597
C	2.688995	-1.678244	-0.934709
C	2.047435	-2.573725	1.206369
C	-1.687138	2.836614	1.873999
C	2.878309	-2.576195	0.100726
C	-2.140212	4.105824	0.310253
H	-2.472500	-1.048714	-1.461957
H	-3.177367	-0.920854	1.281012
H	-1.930359	-1.996131	0.624835
H	0.939109	1.952494	0.075493
H	0.675371	1.511238	1.753016
H	-3.347415	1.321559	-1.679695
H	-3.478055	1.394340	0.068741
H	-5.073811	-0.571906	0.013833
H	-5.661300	0.775922	-0.944972
H	-4.934016	-0.614790	-1.740829
H	0.369060	-1.661810	2.128756
H	3.346630	-1.677249	-1.792603
H	2.200123	-3.267758	2.020672
H	-1.645568	2.305928	2.811262
H	-2.617500	4.872627	-0.279269

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	1.732145
Cl2	C20	1.727421
O3	C9	1.427724
O3	C8	1.396761
O4	C10	1.418155
O4	C8	1.395769
N5	C11	1.437554
N5	N6	1.336345
N5	C19	1.333766
N6	C21	1.306706
N7	C21	1.346774
N7	C19	1.310735
C8	C11	1.532316
C8	C12	1.529157
C9	C10	1.525751
C9	C13	1.519786
C9	H22	1.093937
C10	H24	1.094605
C10	H23	1.089497
C11	H26	1.089511
C11	H25	1.086979
C12	C15	1.393912
C12	C16	1.391704
C13	C14	1.521405
C13	H28	1.093760
C13	H27	1.091888
C14	H29	1.091422
C14	H31	1.091247
C14	H30	1.089671
C15	C17	1.386814
C16	C18	1.384668
C16	H32	1.080693
C17	C20	1.383576
C17	H33	1.080956
C18	C20	1.383042
C18	H34	1.080780
C19	H35	1.077876
C21	H36	1.078576

Solvation input


CPCM Dielectric	-0.02828486Eh
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	-1777.71890811	Eh
Nuclear Repulsion	2025.74292388	Eh
Electronic Energy	-3803.46183198	Eh
One Electron Energy	-6465.14300312	Eh
Two Electron Energy	2661.68117113	Eh
Potential Energy	-3550.53464799	Eh
Kinetic Energy	1772.81573989	Eh
Virial Ratio	2.00276575
Dispersion correction	-0.020662871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.87714	32.72307	-0.15408
y	6.65776	-8.50357	-1.84581
z	5.64500	-4.68267	0.96233
μ [Debye]			5.30549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71890811	Eh
Final Single Point Energy	-1777.73957098
CPCM Dielectric	-0.02828486	Eh
Nuclear Repulsion	2025.74292388	Eh
Dispersion correction	-0.020662871	Eh

Report data

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