etaconazole_RS_CONF74_octanol

Title:	etaconazole_RS_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437780
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_CONF74_octanol
Cl	0.761917	-0.975997	2.635817
Cl	4.234900	-1.579533	-1.363344
O	-2.165616	0.009354	-0.651072
O	-1.910732	-1.014416	1.302283
N	-0.443307	2.235223	0.630612
N	-0.663031	2.778306	-0.567667
N	1.320482	3.434903	0.240123
C	-1.333040	-0.063443	0.464476
C	-2.819341	-1.249990	-0.822036
C	-2.431776	-2.016892	0.449380
C	-1.354971	1.282473	1.203260
C	0.083165	-0.461231	0.037478
C	-4.309852	-1.029513	-0.986950
C	-4.660360	-0.158433	-2.182857
C	1.063112	-0.887872	0.930877
C	0.446603	-0.366811	-1.302579
C	2.338419	-1.236228	0.512124
C	1.712175	-0.705008	-1.750549
C	0.745578	2.625449	1.096380
C	2.649066	-1.144773	-0.833231
C	0.417649	3.491053	-0.758560
H	-2.420351	-1.750800	-1.711292
H	-3.281077	-2.487201	0.945868
H	-1.682767	-2.788537	0.244400
H	-1.079087	1.141350	2.246088
H	-2.365916	1.688568	1.177532
H	-4.715660	-0.595865	-0.067449
H	-4.776635	-2.012113	-1.100040
H	-4.283075	-0.589553	-3.112613
H	-5.741572	-0.057387	-2.285720
H	-4.246280	0.846350	-2.089739
H	-0.275313	-0.016575	-2.026148
H	3.076059	-1.570721	1.228294
H	1.954471	-0.622551	-2.800916
H	1.136920	2.309291	2.051606
H	0.560249	4.078317	-1.652902

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	1.733582
Cl2	C20	1.727688
O3	C8	1.393890
O3	C9	1.429172
O4	C10	1.415588
O4	C8	1.392838
N5	N6	1.333825
N5	C19	1.335164
N5	C11	1.437633
N6	C21	1.308556
N7	C19	1.311071
N7	C21	1.347452
C8	C11	1.535504
C8	C12	1.531731
C9	H22	1.095801
C9	C13	1.515727
C9	C10	1.534550
C10	H23	1.090414
C10	H24	1.094745
C11	H25	1.087896
C11	H26	1.089764
C12	C16	1.391673
C12	C15	1.393011
C13	H27	1.094629
C13	H28	1.093699
C13	C14	1.520470
C14	H29	1.092087
C14	H31	1.090744
C14	H30	1.090784
C15	C17	1.386764
C16	H32	1.080454
C16	C18	1.384459
C17	H33	1.081156
C17	C20	1.383779
C18	C20	1.382979
C18	H34	1.081100
C19	H35	1.079612
C21	H36	1.079380

Solvation input


CPCM Dielectric	-0.02368370Eh
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	-1777.72528078	Eh
Nuclear Repulsion	2062.09231566	Eh
Electronic Energy	-3839.81759644	Eh
One Electron Energy	-6538.04252718	Eh
Two Electron Energy	2698.22493074	Eh
Potential Energy	-3550.53276904	Eh
Kinetic Energy	1772.80748826	Eh
Virial Ratio	2.00277401
Dispersion correction	-0.021229377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.06321	31.62479	-1.43842
y	1.66746	-3.18812	-1.52066
z	-10.21444	10.28482	0.07038
μ [Debye]			5.32347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72528078	Eh
Final Single Point Energy	-1777.74651016
CPCM Dielectric	-0.0236837	Eh
Nuclear Repulsion	2062.09231566	Eh
Dispersion correction	-0.021229377	Eh

Report data

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