etaconazole_RS_CONF68_octanol

Title:	etaconazole_RS_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437782
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_CONF68_octanol
Cl	0.813912	-0.107014	-2.441756
Cl	4.142528	-3.679040	-0.308227
O	-1.340139	0.205227	-0.467590
O	-0.921248	0.133296	1.715149
N	-0.760759	2.737003	0.660517
N	-1.032522	3.189270	1.886279
N	-2.445145	4.076150	0.392572
C	-0.323275	0.327856	0.473719
C	-2.384854	-0.604585	0.065105
C	-1.965663	-0.805015	1.527458
C	0.253733	1.745336	0.430369
C	0.794916	-0.688422	0.233959
C	-3.719386	0.095180	-0.101770
C	-4.076504	0.386581	-1.550065
C	1.348870	-0.940175	-1.020317
C	1.331861	-1.380322	1.315751
C	2.376717	-1.855376	-1.195468
C	2.354058	-2.302332	1.170022
C	-1.614845	3.266903	-0.218690
C	2.866439	-2.534174	-0.093822
C	-2.043608	3.991131	1.677102
H	-2.401667	-1.563230	-0.464982
H	-2.762352	-0.578016	2.236837
H	-1.620754	-1.826890	1.714214
H	0.718126	1.932920	-0.536302
H	1.024324	1.858184	1.191477
H	-3.718292	1.020203	0.483364
H	-4.485218	-0.548569	0.340382
H	-3.339531	1.030647	-2.030222
H	-4.145767	-0.531858	-2.136652
H	-5.041758	0.889696	-1.616445
H	0.945088	-1.197818	2.308771
H	2.787320	-2.031519	-2.179991
H	2.741468	-2.824747	2.033482
H	-1.585352	3.047064	-1.273991
H	-2.509317	4.540808	2.480481

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	1.732289
Cl2	C20	1.727742
O3	C9	1.425128
O3	C8	1.391083
O4	C8	1.391608
O4	C10	1.416495
N5	N6	1.334501
N5	C11	1.437208
N5	C19	1.335388
N6	C21	1.307299
N7	C21	1.348509
N7	C19	1.310694
C8	C12	1.529921
C8	C11	1.531035
C9	C10	1.534396
C9	H22	1.095571
C9	C13	1.516078
C10	H24	1.094563
C10	H23	1.090624
C11	H25	1.088715
C11	H26	1.088958
C12	C15	1.394078
C12	C16	1.391873
C13	C14	1.519870
C13	H28	1.093805
C13	H27	1.094555
C14	H29	1.090184
C14	H31	1.090526
C14	H30	1.091976
C15	C17	1.387350
C16	C18	1.384278
C16	H32	1.081198
C17	C20	1.383553
C17	H33	1.081160
C18	H34	1.081003
C18	C20	1.383324
C19	H35	1.078360
C21	H36	1.079096

Solvation input


CPCM Dielectric	-0.02354516Eh
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	-1777.72683905	Eh
Nuclear Repulsion	2031.81567335	Eh
Electronic Energy	-3809.54251240	Eh
One Electron Energy	-6477.06599473	Eh
Two Electron Energy	2667.52348233	Eh
Potential Energy	-3550.53732596	Eh
Kinetic Energy	1772.81048691	Eh
Virial Ratio	2.00277320
Dispersion correction	-0.020815678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.61916	28.69783	0.07866
y	8.19625	-9.81217	-1.61591
z	6.16033	-6.15035	0.00999
μ [Debye]			4.11227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72683905	Eh
Final Single Point Energy	-1777.74765473
CPCM Dielectric	-0.02354516	Eh
Nuclear Repulsion	2031.81567335	Eh
Dispersion correction	-0.020815678	Eh

Report data

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