etaconazole_RR_CONF14_octanol

Title:	etaconazole_RR_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437934
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_CONF14_octanol
Cl	-0.449868	1.031022	-2.401618
Cl	3.684412	2.611954	0.564400
O	-2.431077	-0.001001	-0.441973
O	-1.722750	-1.180302	1.321164
N	0.128411	-2.613576	-0.497527
N	1.265597	-2.342679	-1.142294
N	1.642278	-3.765641	0.543861
C	-1.340752	-0.717793	0.060324
C	-3.334434	0.308221	0.620604
C	-2.602732	-0.206372	1.855585
C	-1.097162	-1.939079	-0.837266
C	-0.091571	0.156731	0.163936
C	-3.694990	1.783531	0.644086
C	-2.520030	2.750158	0.665542
C	0.375642	0.948859	-0.881717
C	0.666174	0.136003	1.330175
C	1.530065	1.707337	-0.768370
C	1.823306	0.882703	1.473664
C	0.368837	-3.456840	0.511285
C	2.244104	1.667532	0.416212
C	2.144101	-3.055784	-0.486983
H	-4.249957	-0.273429	0.466705
H	-2.051831	0.583170	2.379031
H	-3.266859	-0.690028	2.570531
H	-1.034710	-1.642243	-1.881156
H	-1.934090	-2.630417	-0.733926
H	-4.324378	2.002628	-0.221947
H	-4.331393	1.942667	1.519898
H	-1.829410	2.561096	1.488591
H	-1.950924	2.709527	-0.262291
H	-2.880258	3.772964	0.781537
H	0.351789	-0.481244	2.160009
H	1.867624	2.314927	-1.596602
H	2.383224	0.844487	2.397658
H	-0.400818	-3.819662	1.174077
H	3.186585	-3.070068	-0.765212

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	1.731565
Cl2	C20	1.728693
O3	C9	1.428545
O3	C8	1.398178
O4	C8	1.396264
O4	C10	1.417220
N5	C19	1.336638
N5	N6	1.335029
N5	C11	1.439583
N6	C21	1.307563
N7	C19	1.310752
N7	C21	1.348467
C8	C11	1.535104
C8	C12	1.528392
C9	C13	1.518911
C9	C10	1.524917
C9	H22	1.095529
C10	H24	1.089099
C10	H23	1.095839
C11	H25	1.087069
C11	H26	1.090448
C12	C16	1.390942
C12	C15	1.392532
C13	C14	1.521630
C13	H27	1.092770
C13	H28	1.094248
C14	H31	1.090574
C14	H30	1.089223
C14	H29	1.090922
C15	C17	1.385940
C16	C18	1.384595
C16	H32	1.080952
C17	C20	1.383716
C17	H33	1.081240
C18	C20	1.382473
C18	H34	1.081080
C19	H35	1.078565
C21	H36	1.079068

Solvation input


CPCM Dielectric	-0.02360178Eh
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	-1777.72470089	Eh
Nuclear Repulsion	2087.25158383	Eh
Electronic Energy	-3864.97628472	Eh
One Electron Energy	-6588.57322842	Eh
Two Electron Energy	2723.59694369	Eh
Potential Energy	-3550.52520648	Eh
Kinetic Energy	1772.80050559	Eh
Virial Ratio	2.00277764
Dispersion correction	-0.022678969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.71532	21.40037	-2.31495
y	-1.21944	1.71687	0.49743
z	11.35030	-10.18032	1.16998
μ [Debye]			6.71309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72470089	Eh
Final Single Point Energy	-1777.74737986
CPCM Dielectric	-0.02360178	Eh
Nuclear Repulsion	2087.25158383	Eh
Dispersion correction	-0.022678969	Eh

Report data

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