etaconazole_RS_CONF75_water

Title:	etaconazole_RS_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437732
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF75_water
Cl	-0.406268	0.046916	-2.569120
Cl	4.232682	-1.823668	-0.736325
O	-2.333503	-0.330767	-0.351264
O	-1.682623	-0.079602	1.753600
N	-0.199044	2.402252	0.726999
N	0.059210	2.530532	2.030176
N	1.839849	3.149067	0.810484
C	-1.334504	0.233773	0.435689
C	-2.747640	-1.543327	0.273947
C	-2.255495	-1.379392	1.722233
C	-1.388130	1.755056	0.243566
C	0.052522	-0.320358	0.102351
C	-4.247325	-1.701861	0.141042
C	-4.720420	-1.801672	-1.300154
C	0.538798	-0.431960	-1.198598
C	0.918489	-0.670378	1.134756
C	1.818259	-0.894579	-1.466894
C	2.200392	-1.135375	0.897831
C	0.874140	2.756710	0.019500
C	2.637593	-1.246909	-0.409401
C	1.284684	2.984690	2.024887
H	-2.243552	-2.390007	-0.205836
H	-3.063975	-1.413812	2.453414
H	-1.520307	-2.144444	1.985623
H	-2.260069	2.160189	0.755213
H	-1.485819	1.989090	-0.814388
H	-4.743228	-0.870593	0.650873
H	-4.528883	-2.608767	0.682060
H	-5.797303	-1.965111	-1.342374
H	-4.505534	-0.893693	-1.863442
H	-4.241263	-2.634783	-1.817288
H	0.590701	-0.577868	2.159995
H	2.167725	-0.971358	-2.486866
H	2.842244	-1.402271	1.725369
H	0.898307	2.735723	-1.058713
H	1.802014	3.218124	2.941820

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	1.732282
Cl2	C20	1.727379
O3	C8	1.391402
O3	C9	1.425728
O4	C10	1.420782
O4	C8	1.398671
N5	C19	1.333386
N5	N6	1.334699
N5	C11	1.437531
N6	C21	1.306933
N7	C21	1.345363
N7	C19	1.308508
C8	C11	1.534304
C8	C12	1.530365
C9	C10	1.538380
C9	C13	1.513886
C9	H22	1.095976
C10	H24	1.093243
C10	H23	1.090619
C11	H26	1.087925
C11	H25	1.089125
C12	C15	1.393337
C12	C16	1.392219
C13	H28	1.092911
C13	C14	1.520140
C13	H27	1.094008
C14	H31	1.091372
C14	H29	1.090033
C14	H30	1.089906
C15	C17	1.386730
C16	C18	1.384063
C16	H32	1.080332
C17	C20	1.383379
C17	H33	1.080909
C18	H34	1.080753
C18	C20	1.382910
C19	H35	1.078688
C21	H36	1.078373

Solvation input


CPCM Dielectric	-0.02864162Eh
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	-1777.71767921	Eh
Nuclear Repulsion	2067.63534311	Eh
Electronic Energy	-3845.35302231	Eh
One Electron Energy	-6549.09439130	Eh
Two Electron Energy	2703.74136898	Eh
Potential Energy	-3550.56165827	Eh
Kinetic Energy	1772.84397906	Eh
Virial Ratio	2.00274909
Dispersion correction	-0.021417034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.39798	27.87154	-1.52644
y	-4.69287	3.22856	-1.46431
z	8.34084	-8.50633	-0.16549
μ [Debye]			5.39294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71767921	Eh
Final Single Point Energy	-1777.73909624
CPCM Dielectric	-0.02864162	Eh
Nuclear Repulsion	2067.63534311	Eh
Dispersion correction	-0.021417034	Eh

Report data

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