etaconazole_RS_CONF42_octanol

Title:	etaconazole_RS_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437794
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_CONF42_octanol
Cl	1.495385	0.561018	-2.040675
Cl	4.163860	-3.715198	-0.310675
O	-1.121546	0.386620	-0.733614
O	-1.313924	-0.329162	1.370520
N	-0.858101	2.527058	1.042175
N	-1.671530	2.674628	2.089776
N	-2.180080	4.154179	0.486677
C	-0.405201	0.177458	0.446719
C	-2.372374	-0.299769	-0.672662
C	-2.258880	-1.083555	0.632488
C	0.146351	1.501784	0.987509
C	0.753864	-0.794614	0.219518
C	-3.523911	0.690646	-0.705537
C	-4.869325	0.000687	-0.874568
C	1.633104	-0.698527	-0.858207
C	0.986720	-1.811350	1.140513
C	2.681397	-1.590173	-1.029215
C	2.024332	-2.716510	0.994629
C	-1.177910	3.408376	0.090893
C	2.862512	-2.598647	-0.099138
C	-2.443718	3.662336	1.714292
H	-2.439968	-0.975185	-1.531198
H	-3.185616	-1.129052	1.204215
H	-1.908306	-2.107605	0.464136
H	0.962290	1.858690	0.361653
H	0.549981	1.347686	1.987619
H	-3.367744	1.385326	-1.534391
H	-3.521526	1.286068	0.212505
H	-4.912022	-0.571310	-1.803524
H	-5.087502	-0.686794	-0.054979
H	-5.677497	0.731559	-0.903112
H	0.340641	-1.906440	2.002157
H	3.345337	-1.494540	-1.877067
H	2.170699	-3.497931	1.727221
H	-0.655005	3.471776	-0.850482
H	-3.224192	4.048151	2.351883

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	1.733104
Cl2	C20	1.727698
O3	C8	1.396454
O3	C9	1.428081
O4	C10	1.416595
O4	C8	1.391348
N5	C11	1.436349
N5	N6	1.334508
N5	C19	1.335641
N6	C21	1.308751
N7	C21	1.348500
N7	C19	1.310424
C8	C12	1.529698
C8	C11	1.533135
C9	C13	1.519224
C9	H22	1.094459
C9	C10	1.526636
C10	H24	1.095410
C10	H23	1.089854
C11	H26	1.089442
C11	H25	1.088501
C12	C15	1.394198
C12	C16	1.391476
C13	H27	1.092688
C13	H28	1.094228
C13	C14	1.521431
C14	H30	1.091768
C14	H29	1.091771
C14	H31	1.090014
C15	C17	1.386793
C16	C18	1.384643
C16	H32	1.081152
C17	H33	1.081117
C17	C20	1.383787
C18	H34	1.081080
C18	C20	1.383027
C19	H35	1.078720
C21	H36	1.079127

Solvation input


CPCM Dielectric	-0.02386665Eh
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	-1777.72688050	Eh
Nuclear Repulsion	2026.24701514	Eh
Electronic Energy	-3803.97389564	Eh
One Electron Energy	-6466.00507944	Eh
Two Electron Energy	2662.03118381	Eh
Potential Energy	-3550.52350976	Eh
Kinetic Energy	1772.79662927	Eh
Virial Ratio	2.00278106
Dispersion correction	-0.020707801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.52758	32.59817	0.07060
y	6.07441	-7.62494	-1.55053
z	4.72353	-4.86330	-0.13977
μ [Debye]			3.96118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7268805	Eh
Final Single Point Energy	-1777.7475883
CPCM Dielectric	-0.02386665	Eh
Nuclear Repulsion	2026.24701514	Eh
Dispersion correction	-0.020707801	Eh

Report data

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