etaconazole_RR_CONF34_water

Title:	etaconazole_RR_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209545
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_CONF34_water
Cl	-0.205868	1.106314	-2.537935
Cl	3.844383	2.545210	0.603630
O	-2.309025	0.103694	-0.725560
O	-1.724013	-0.987631	1.153654
N	0.123204	-2.606459	-0.477297
N	-0.001768	-3.463322	0.540255
N	2.155685	-3.244913	-0.042219
C	-1.268289	-0.601040	-0.112608
C	-3.253391	0.486406	0.270993
C	-3.096207	-0.643723	1.274457
C	-0.986695	-1.842504	-0.979794
C	-0.004774	0.238723	0.052739
C	-2.970921	1.873186	0.829597
C	-4.111857	2.374968	1.702116
C	0.536559	1.007823	-0.976004
C	0.700302	0.197829	1.252761
C	1.714325	1.722940	-0.814689
C	1.879442	0.897693	1.440012
C	1.412406	-2.478351	-0.799411
C	2.375475	1.660582	0.398512
C	1.236656	-3.820692	0.756827
H	-4.240030	0.471076	-0.197634
H	-3.292669	-0.350327	2.305927
H	-3.736212	-1.496426	1.028939
H	-0.757259	-1.548259	-2.002399
H	-1.871504	-2.476463	-1.011916
H	-2.038715	1.869713	1.402034
H	-2.822544	2.558865	-0.007596
H	-5.047182	2.426538	1.141716
H	-4.280986	1.731591	2.567197
H	-3.899614	3.374383	2.080876
H	0.323167	-0.395737	2.072389
H	2.107349	2.316248	-1.628602
H	2.398948	0.842954	2.386176
H	1.758068	-1.840731	-1.598543
H	1.489250	-4.536459	1.523418

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	1.732203
Cl2	C20	1.726943
O3	C9	1.425277
O3	C8	1.398389
O4	C10	1.419783
O4	C8	1.400199
N5	C11	1.438056
N5	N6	1.336130
N5	C19	1.334995
N6	C21	1.307024
N7	C21	1.347075
N7	C19	1.308977
C8	C11	1.540305
C8	C12	1.526110
C9	C13	1.521508
C9	C10	1.519486
C9	H22	1.092384
C10	H24	1.094069
C10	H23	1.090233
C11	H26	1.088955
C11	H25	1.088550
C12	C15	1.393868
C12	C16	1.392429
C13	C14	1.521450
C13	H27	1.093940
C13	H28	1.092274
C14	H29	1.091577
C14	H30	1.091285
C14	H31	1.089650
C15	C17	1.387281
C16	C18	1.383923
C16	H32	1.079973
C17	C20	1.383063
C17	H33	1.081174
C18	C20	1.383030
C18	H34	1.080791
C19	H35	1.079191
C21	H36	1.078790

Solvation input


CPCM Dielectric	-0.02798250Eh
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	-1777.71612833	Eh
Nuclear Repulsion	2062.08977265	Eh
Electronic Energy	-3839.80590098	Eh
One Electron Energy	-6537.99977308	Eh
Two Electron Energy	2698.19387210	Eh
Potential Energy	-3550.53935122	Eh
Kinetic Energy	1772.82322289	Eh
Virial Ratio	2.00275995
Dispersion correction	-0.021502033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.43768	25.50865	-1.92903
y	-2.22553	3.19967	0.97414
z	12.03220	-11.94009	0.09211
μ [Debye]			5.49792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71612833	Eh
Final Single Point Energy	-1777.73763036
CPCM Dielectric	-0.0279825	Eh
Nuclear Repulsion	2062.08977265	Eh
Dispersion correction	-0.021502033	Eh

Report data

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