etaconazole_RS_CONF41_water

Title:	etaconazole_RS_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209313
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF41_water
Cl	1.437876	-0.730116	2.375299
Cl	4.175440	-3.407708	-1.327336
O	-1.200021	0.514791	-1.076178
O	-1.134253	-0.112954	1.083571
N	-0.770443	2.716384	0.603412
N	-1.280477	2.882498	1.827348
N	-2.400733	4.128099	0.332328
C	-0.351103	0.363833	0.022062
C	-2.417015	-0.186770	-0.829775
C	-2.494111	-0.136268	0.684947
C	0.251741	1.744149	0.325345
C	0.776990	-0.618207	-0.277729
C	-3.561869	0.492749	-1.547474
C	-4.889840	-0.194452	-1.263387
C	1.620544	-1.138225	0.702804
C	1.030459	-0.986642	-1.595186
C	2.662014	-1.999167	0.390410
C	2.063480	-1.843137	-1.936136
C	-1.458165	3.449243	-0.274215
C	2.872587	-2.344441	-0.932631
C	-2.247986	3.734385	1.611677
H	-2.320972	-1.225110	-1.173531
H	-3.022283	0.759753	1.034858
H	-2.974425	-1.012560	1.119766
H	0.828531	2.081986	-0.536336
H	0.927163	1.700230	1.176483
H	-3.369004	0.487406	-2.622587
H	-3.610520	1.539976	-1.235687
H	-4.872630	-1.242235	-1.566704
H	-5.149461	-0.159159	-0.203944
H	-5.697244	0.292500	-1.808880
H	0.408248	-0.595425	-2.386876
H	3.299062	-2.389185	1.171569
H	2.230137	-2.107311	-2.970608
H	-1.224291	3.478558	-1.326172
H	-2.866887	4.099253	2.416269

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	1.731231
Cl2	C20	1.727355
O3	C9	1.426176
O3	C8	1.396274
O4	C10	1.417271
O4	C8	1.402659
N5	C11	1.437853
N5	N6	1.336319
N5	C19	1.334269
N6	C21	1.307019
N7	C21	1.347248
N7	C19	1.310410
C8	C11	1.536448
C8	C12	1.525408
C9	C10	1.517523
C9	C13	1.512458
C9	H22	1.097972
C10	H23	1.097386
C10	H24	1.089797
C11	H25	1.090557
C11	H26	1.087456
C12	C15	1.394076
C12	C16	1.391289
C13	C14	1.521991
C13	H28	1.093738
C13	H27	1.092288
C14	H30	1.091361
C14	H29	1.090938
C14	H31	1.089305
C15	C17	1.386893
C16	C18	1.384544
C16	H32	1.080264
C17	C20	1.383471
C17	H33	1.080812
C18	C20	1.383106
C18	H34	1.080599
C19	H35	1.078040
C21	H36	1.078673

Solvation input


CPCM Dielectric	-0.02772208Eh
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	-1777.71959086	Eh
Nuclear Repulsion	2017.60652643	Eh
Electronic Energy	-3795.32611729	Eh
One Electron Energy	-6448.85566551	Eh
Two Electron Energy	2653.52954822	Eh
Potential Energy	-3550.53567381	Eh
Kinetic Energy	1772.81608295	Eh
Virial Ratio	2.00276594
Dispersion correction	-0.020403068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.23981	33.02551	-0.21430
y	10.76773	-11.59680	-0.82907
z	-10.02805	8.34113	-1.68693
μ [Debye]			4.80864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71959086	Eh
CPCM Dielectric	-0.02772208	Eh
Nuclear Repulsion	2017.60652643	Eh
Dispersion correction	-0.020403068	Eh

Report data

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