etaconazole_RS_CONF82_octanol

Title:	etaconazole_RS_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209372
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_RS_CONF82_octanol
Cl	0.109471	-0.663336	-2.568656
Cl	4.541376	-1.710403	0.198396
O	-2.100499	-0.741837	-0.567787
O	-1.697910	0.060348	1.498050
N	-0.365869	2.367297	0.198974
N	0.807006	2.595729	-0.396690
N	0.741457	3.590039	1.607236
C	-1.238606	0.065500	0.170921
C	-2.850774	-1.550463	0.330953
C	-2.915936	-0.662393	1.560552
C	-1.343034	1.493207	-0.394804
C	0.202457	-0.435612	0.154899
C	-4.178514	-1.940637	-0.289835
C	-5.038930	-0.785679	-0.780768
C	0.878690	-0.755574	-1.020451
C	0.921549	-0.520634	1.343220
C	2.206512	-1.154384	-1.016772
C	2.250169	-0.908370	1.376564
C	-0.388228	2.958651	1.397178
C	2.882443	-1.224208	0.188369
C	1.436551	3.333185	0.480726
H	-2.287860	-2.463340	0.566486
H	-3.771395	0.020641	1.542680
H	-2.948681	-1.229532	2.491110
H	-2.343359	1.880238	-0.196994
H	-1.188867	1.503463	-1.471000
H	-4.722911	-2.524201	0.457758
H	-3.984600	-2.627257	-1.117513
H	-4.546507	-0.219194	-1.570699
H	-5.976513	-1.165639	-1.187510
H	-5.299714	-0.088027	0.016219
H	0.439066	-0.275268	2.277715
H	2.704847	-1.400444	-1.944089
H	2.777164	-0.959634	2.319147
H	-1.234671	2.912581	2.063925
H	2.432564	3.707019	0.299888

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	1.731226
Cl2	C20	1.728741
O3	C9	1.422857
O3	C8	1.392962
O4	C10	1.417691
O4	C8	1.404371
N5	C11	1.439256
N5	C19	1.336373
N5	N6	1.335153
N6	C21	1.307680
N7	C21	1.348390
N7	C19	1.311092
C8	C11	1.539252
C8	C12	1.525789
C9	C10	1.518166
C9	C13	1.516742
C9	H22	1.098040
C10	H23	1.094836
C10	H24	1.090256
C11	H25	1.090675
C11	H26	1.087231
C12	C15	1.393239
C12	C16	1.391556
C13	C14	1.521597
C13	H27	1.093531
C13	H28	1.092749
C14	H31	1.090832
C14	H30	1.090353
C14	H29	1.089668
C15	C17	1.386425
C16	C18	1.384443
C16	H32	1.079942
C17	C20	1.383518
C17	H33	1.081111
C18	C20	1.382509
C18	H34	1.081117
C19	H35	1.078490
C21	H36	1.079118

Solvation input


CPCM Dielectric	-0.02330166Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72475280	Eh
Nuclear Repulsion	2053.46378538	Eh
Electronic Energy	-3831.18853818	Eh
One Electron Energy	-6521.01259867	Eh
Two Electron Energy	2689.82406049	Eh
Potential Energy	-3550.52641471	Eh
Kinetic Energy	1772.80166191	Eh
Virial Ratio	2.00277701
Dispersion correction	-0.020992994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.54170	32.04929	-2.49241
y	0.58982	-1.75500	-1.16517
z	7.56560	-6.87078	0.69482
μ [Debye]			7.21285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7247528	Eh
Final Single Point Energy	-1777.7457458
CPCM Dielectric	-0.02330166	Eh
Nuclear Repulsion	2053.46378538	Eh
Dispersion correction	-0.020992994	Eh

Report data

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