etaconazole_RS_CONF87_octanol

Title:	etaconazole_RS_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209368
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_CONF87_octanol
Cl	1.199857	0.188570	-2.361003
Cl	3.942646	-3.804788	-0.147886
O	-1.224547	0.451424	-0.677796
O	-1.070323	0.200614	1.543761
N	-0.662769	2.847809	0.759351
N	-1.308477	3.465453	-0.231801
N	-2.113347	4.117220	1.753920
C	-0.326296	0.449741	0.379759
C	-2.332885	-0.357400	-0.310574
C	-2.410076	-0.106342	1.188356
C	0.325040	1.833629	0.511365
C	0.748835	-0.623851	0.216190
C	-3.556211	0.060563	-1.096247
C	-4.786079	-0.744034	-0.702053
C	1.468435	-0.801782	-0.965145
C	1.064523	-1.460066	1.283367
C	2.448288	-1.775989	-1.085379
C	2.038930	-2.439533	1.191539
C	-1.156182	3.241374	1.937017
C	2.723174	-2.589697	-0.000832
C	-2.167264	4.214131	0.410057
H	-2.108049	-1.415628	-0.507098
H	-3.064734	0.740522	1.426072
H	-2.746127	-0.976268	1.753913
H	0.877917	2.099408	-0.386991
H	1.028701	1.821509	1.343147
H	-3.357893	-0.073118	-2.162180
H	-3.736108	1.127490	-0.936961
H	-5.066980	-0.580037	0.340035
H	-5.643038	-0.461703	-1.313414
H	-4.626735	-1.815479	-0.837349
H	0.535490	-1.349550	2.218903
H	2.987474	-1.893834	-2.014895
H	2.253758	-3.073063	2.041003
H	-0.784875	2.876027	2.881457
H	-2.849592	4.869741	-0.108931

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	1.732441
Cl2	C20	1.727768
O3	C9	1.420374
O3	C8	1.387545
O4	C10	1.419673
O4	C8	1.403760
N5	C11	1.437298
N5	C19	1.336131
N5	N6	1.334468
N6	C21	1.307676
N7	C21	1.348431
N7	C19	1.310265
C8	C11	1.535156
C8	C12	1.528156
C9	C10	1.521769
C9	C13	1.512779
C9	H22	1.099554
C10	H23	1.096478
C10	H24	1.090668
C11	H26	1.089563
C11	H25	1.087821
C12	C15	1.394645
C12	C16	1.392042
C13	C14	1.521624
C13	H28	1.093649
C13	H27	1.092435
C14	H29	1.091672
C14	H31	1.091646
C14	H30	1.089886
C15	C17	1.386956
C16	C18	1.384650
C16	H32	1.080425
C17	C20	1.383447
C17	H33	1.081022
C18	C20	1.382927
C18	H34	1.081249
C19	H35	1.078570
C21	H36	1.079233

Solvation input


CPCM Dielectric	-0.02409173Eh
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	-1777.72761812	Eh
Nuclear Repulsion	2017.62592514	Eh
Electronic Energy	-3795.35354325	Eh
One Electron Energy	-6448.88631439	Eh
Two Electron Energy	2653.53277114	Eh
Potential Energy	-3550.53130605	Eh
Kinetic Energy	1772.80368794	Eh
Virial Ratio	2.00277748
Dispersion correction	-0.020071861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.31297	31.25637	-0.05660
y	6.10614	-7.62554	-1.51940
z	7.03259	-6.21610	0.81648
μ [Debye]			4.38667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72761812	Eh
Final Single Point Energy	-1777.74768998
CPCM Dielectric	-0.02409173	Eh
Nuclear Repulsion	2017.62592514	Eh
Dispersion correction	-0.020071861	Eh

Report data

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