etaconazole_RR_CONF15_water

Title:	etaconazole_RR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437890
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_RR_CONF15_water
Cl	0.195208	0.970556	-2.342506
Cl	2.873708	4.442057	0.678057
O	-1.391020	-0.641455	-0.418082
O	-0.480072	-1.212143	1.554630
N	0.021045	-3.078897	-0.513829
N	0.137244	-3.996733	0.451014
N	-1.418129	-4.620005	-1.042862
C	-0.178423	-0.762228	0.261378
C	-2.448967	-0.576831	0.534580
C	-1.881366	-1.407830	1.673391
C	0.694024	-1.809669	-0.447586
C	0.576370	0.562390	0.340000
C	-2.800739	0.848776	0.927835
C	-3.183169	1.721130	-0.256316
C	0.787037	1.383056	-0.766956
C	1.117087	0.981690	1.552217
C	1.487559	2.576462	-0.672508
C	1.822550	2.166371	1.675427
C	-0.916498	-3.458833	-1.383577
C	1.999115	2.957650	0.554759
C	-0.738149	-4.895923	0.086591
H	-3.317026	-1.057759	0.078549
H	-2.206972	-1.066838	2.656911
H	-2.133271	-2.468369	1.574376
H	1.630027	-1.940549	0.092146
H	0.940585	-1.492307	-1.459242
H	-3.639472	0.789020	1.626500
H	-1.975027	1.305369	1.481869
H	-3.479578	2.716223	0.075431
H	-2.355435	1.841107	-0.954911
H	-4.023818	1.295467	-0.807541
H	0.983818	0.373468	2.434601
H	1.630753	3.194753	-1.547500
H	2.224585	2.461063	2.634383
H	-1.184095	-2.878994	-2.251944
H	-0.886944	-5.799417	0.656561

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	1.732852
Cl2	C20	1.727304
O3	C9	1.425129
O3	C8	1.395222
O4	C8	1.402111
O4	C10	1.419867
N5	C11	1.438134
N5	N6	1.336730
N5	C19	1.334091
N6	C21	1.306775
N7	C21	1.346910
N7	C19	1.309977
C8	C12	1.526600
C8	C11	1.536531
C9	C13	1.520115
C9	C10	1.519744
C9	H22	1.092146
C10	H23	1.090691
C10	H24	1.094533
C11	H26	1.088558
C11	H25	1.088367
C12	C15	1.393996
C12	C16	1.391998
C13	H28	1.094181
C13	H27	1.093241
C13	C14	1.519693
C14	H30	1.089758
C14	H29	1.090011
C14	H31	1.091663
C15	C17	1.387036
C16	C18	1.384315
C16	H32	1.079952
C17	H33	1.080925
C17	C20	1.383177
C18	H34	1.080774
C18	C20	1.383183
C19	H35	1.077907
C21	H36	1.078567

Solvation input


CPCM Dielectric	-0.02618212Eh
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	-1777.71816471	Eh
Nuclear Repulsion	2050.43650286	Eh
Electronic Energy	-3828.15466757	Eh
One Electron Energy	-6514.33955195	Eh
Two Electron Energy	2686.18488437	Eh
Potential Energy	-3550.54457870	Eh
Kinetic Energy	1772.82641399	Eh
Virial Ratio	2.00275929
Dispersion correction	-0.021718426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.82066	20.41011	-0.41055
y	-9.88461	11.09572	1.21112
z	8.18011	-7.58505	0.59506
μ [Debye]			3.58515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71816471	Eh
Final Single Point Energy	-1777.73988314
CPCM Dielectric	-0.02618212	Eh
Nuclear Repulsion	2050.43650286	Eh
Dispersion correction	-0.021718426	Eh

Report data

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