etaconazole_RS_CONF108_water

Title:	etaconazole_RS_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437764
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_CONF108_water
Cl	0.559930	-1.212435	2.500550
Cl	4.402254	-1.352745	-1.185503
O	-2.065921	0.147852	-0.908485
O	-1.987581	-1.055562	0.960401
N	-0.453844	2.224920	0.632823
N	-0.665366	2.901104	-0.498861
N	1.400366	3.304231	0.283906
C	-1.325871	-0.046813	0.260198
C	-2.744146	-1.068627	-1.235678
C	-2.450637	-1.962233	-0.024761
C	-1.371863	1.228218	1.113351
C	0.115742	-0.431108	-0.084021
C	-4.214659	-0.788904	-1.490661
C	-4.957835	-0.142280	-0.332083
C	1.014775	-0.941511	0.850703
C	0.599310	-0.203100	-1.368955
C	2.330267	-1.231740	0.522489
C	1.907519	-0.481732	-1.725834
C	0.783360	2.461975	1.072989
C	2.763487	-0.998353	-0.770570
C	0.467988	3.532305	-0.659846
H	-2.301590	-1.499181	-2.138958
H	-3.328656	-2.479802	0.360610
H	-1.687028	-2.711147	-0.257116
H	-1.101649	0.999075	2.141844
H	-2.383960	1.630883	1.118310
H	-4.681944	-1.742301	-1.750884
H	-4.302743	-0.160921	-2.380993
H	-4.553647	0.840564	-0.088881
H	-6.007954	-0.004203	-0.589947
H	-4.929534	-0.749606	0.573903
H	-0.060339	0.206101	-2.120014
H	3.004416	-1.627953	1.268938
H	2.246825	-0.294160	-2.734681
H	1.178877	2.022891	1.975751
H	0.627663	4.197738	-1.493507

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	1.732709
Cl2	C20	1.727229
O3	C8	1.396921
O3	C9	1.430687
O4	C10	1.416692
O4	C8	1.394890
N5	N6	1.335169
N5	C19	1.334397
N5	C11	1.437735
N6	C21	1.307219
N7	C19	1.308718
N7	C21	1.346111
C8	C11	1.534826
C8	C12	1.531149
C9	H22	1.094142
C9	C13	1.518443
C9	C10	1.533297
C10	H24	1.094513
C10	H23	1.089636
C11	H25	1.087805
C11	H26	1.089268
C12	C15	1.393729
C12	C16	1.391719
C13	H28	1.093075
C13	H27	1.093178
C13	C14	1.520768
C14	H29	1.090182
C14	H30	1.090096
C14	H31	1.091080
C15	C17	1.386534
C16	H32	1.080126
C16	C18	1.384344
C17	H33	1.081040
C17	C20	1.383528
C18	H34	1.080779
C18	C20	1.382790
C19	H35	1.078985
C21	H36	1.078558

Solvation input


CPCM Dielectric	-0.02827992Eh
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	-1777.71660600	Eh
Nuclear Repulsion	2075.22844039	Eh
Electronic Energy	-3852.94504639	Eh
One Electron Energy	-6564.35291640	Eh
Two Electron Energy	2711.40787001	Eh
Potential Energy	-3550.54940253	Eh
Kinetic Energy	1772.83279653	Eh
Virial Ratio	2.00275481
Dispersion correction	-0.022102492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.30146	31.91335	-1.38812
y	2.24681	-3.83433	-1.58753
z	-7.52137	7.38273	-0.13863
μ [Debye]			5.37176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.716606	Eh
Final Single Point Energy	-1777.73870849
CPCM Dielectric	-0.02827992	Eh
Nuclear Repulsion	2075.22844039	Eh
Dispersion correction	-0.022102492	Eh

Report data

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