etaconazole_RS_CONF115_water

Title:	etaconazole_RS_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209348
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_CONF115_water
Cl	0.735902	-0.209401	2.135213
Cl	4.205657	-2.031825	-1.450845
O	-2.163993	-0.186328	-1.314945
O	-1.859141	-0.046554	0.881695
N	-0.281288	2.440420	0.393045
N	-0.630176	2.822967	1.624004
N	1.551280	3.215174	1.267003
C	-1.275428	0.280885	-0.334565
C	-2.942576	-1.253634	-0.762778
C	-2.443235	-1.322365	0.684068
C	-1.208436	1.802448	-0.502529
C	0.104118	-0.355685	-0.534531
C	-4.418796	-0.927898	-0.900948
C	-5.302608	-2.106933	-0.524939
C	1.042244	-0.575535	0.473302
C	0.491093	-0.668590	-1.836971
C	2.300121	-1.096934	0.197606
C	1.739238	-1.181195	-2.140140
C	1.018981	2.671046	0.201835
C	2.637344	-1.393651	-1.108933
C	0.497258	3.276722	2.102541
H	-2.713047	-2.179427	-1.299260
H	-3.238236	-1.454793	1.417188
H	-1.708840	-2.122220	0.825109
H	-2.197065	2.229274	-0.339031
H	-0.907344	2.032233	-1.523840
H	-4.621138	-0.641058	-1.935706
H	-4.660083	-0.060956	-0.278575
H	-5.102428	-2.971581	-1.159807
H	-5.155821	-2.417554	0.510870
H	-6.355931	-1.852384	-0.638925
H	-0.201824	-0.506275	-2.650379
H	3.005167	-1.261696	1.000156
H	1.999872	-1.408929	-3.163954
H	1.522760	2.455177	-0.727505
H	0.562444	3.681498	3.100156

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	1.729118
Cl2	C20	1.727361
O3	C9	1.431860
O3	C8	1.403204
O4	C10	1.417010
O4	C8	1.388245
N5	C11	1.438285
N5	N6	1.335412
N5	C19	1.334335
N6	C21	1.306139
N7	C21	1.346430
N7	C19	1.309198
C8	C12	1.532434
C8	C11	1.532271
C9	C10	1.532132
C9	C13	1.518032
C9	H22	1.094344
C10	H24	1.094987
C10	H23	1.089508
C11	H26	1.089281
C11	H25	1.089174
C12	C15	1.394325
C12	C16	1.394277
C13	C14	1.520733
C13	H28	1.094146
C13	H27	1.092677
C14	H30	1.091298
C14	H29	1.091213
C14	H31	1.089623
C15	C17	1.389287
C16	C18	1.382947
C16	H32	1.080793
C17	C20	1.381595
C17	H33	1.080890
C18	C20	1.383879
C18	H34	1.080735
C19	H35	1.078919
C21	H36	1.078577

Solvation input


CPCM Dielectric	-0.03167120Eh
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	-1777.71622249	Eh
Nuclear Repulsion	2060.20709268	Eh
Electronic Energy	-3837.92331517	Eh
One Electron Energy	-6534.33506460	Eh
Two Electron Energy	2696.41174943	Eh
Potential Energy	-3550.54443070	Eh
Kinetic Energy	1772.82820822	Eh
Virial Ratio	2.00275718
Dispersion correction	-0.021090746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.49985	33.01576	-1.48409
y	-2.84547	1.42256	-1.42291
z	-7.22461	5.31141	-1.91320
μ [Debye]			7.13857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71622249	Eh
Final Single Point Energy	-1777.73731323
CPCM Dielectric	-0.0316712	Eh
Nuclear Repulsion	2060.20709268	Eh
Dispersion correction	-0.021090746	Eh

Report data

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