etaconazole_RR_CONF53_water

Title:	etaconazole_RR_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209528
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_RR_CONF53_water
Cl	2.114341	-0.213016	1.839343
Cl	2.658854	4.634344	-0.299729
O	-1.568767	-0.491837	-0.768311
O	-0.646160	-0.974876	1.225728
N	-0.190572	-2.943351	-0.835677
N	-0.039466	-3.839660	0.144310
N	-1.633441	-4.504690	-1.290526
C	-0.349811	-0.604290	-0.090547
C	-2.650841	-0.557139	0.160403
C	-2.019787	-1.312550	1.318375
C	0.482329	-1.672149	-0.820501
C	0.419021	0.712539	-0.100958
C	-3.182472	0.816571	0.532078
C	-3.761554	1.579135	-0.648137
C	1.517419	0.965040	0.719521
C	0.058060	1.708540	-1.002821
C	2.207901	2.167062	0.667757
C	0.730361	2.916253	-1.078489
C	-1.149714	-3.347885	-1.670271
C	1.801869	3.136032	-0.232135
C	-0.918888	-4.752053	-0.175991
H	-3.443264	-1.143383	-0.311165
H	-2.394306	-0.993035	2.291429
H	-2.169591	-2.393731	1.234070
H	1.454232	-1.805394	-0.351304
H	0.653629	-1.354973	-1.848969
H	-3.964772	0.666475	1.280831
H	-2.399416	1.403905	1.021262
H	-4.165552	2.539526	-0.327878
H	-3.015023	1.782474	-1.415982
H	-4.573987	1.021154	-1.117159
H	-0.770981	1.543344	-1.674745
H	3.052442	2.338192	1.320235
H	0.417551	3.667489	-1.789657
H	-1.444465	-2.788693	-2.543460
H	-1.045579	-5.643755	0.417562

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	1.731512
Cl2	C20	1.727406
O3	C9	1.427466
O3	C8	1.399237
O4	C10	1.417554
O4	C8	1.399191
N5	C11	1.438395
N5	N6	1.336629
N5	C19	1.334222
N6	C21	1.307072
N7	C21	1.346834
N7	C19	1.310113
C8	C11	1.538055
C8	C12	1.524877
C9	C10	1.519794
C9	C13	1.519162
C9	H22	1.092700
C10	H24	1.094761
C10	H23	1.090499
C11	H26	1.089812
C11	H25	1.087426
C12	C15	1.394066
C12	C16	1.391283
C13	C14	1.519785
C13	H28	1.094276
C13	H27	1.093231
C14	H31	1.091500
C14	H30	1.090065
C14	H29	1.090014
C15	C17	1.387192
C16	C18	1.384299
C16	H32	1.079852
C17	C20	1.383319
C17	H33	1.080862
C18	C20	1.383021
C18	H34	1.080725
C19	H35	1.077976
C21	H36	1.078651

Solvation input


CPCM Dielectric	-0.02791597Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71777651	Eh
Nuclear Repulsion	2035.13943393	Eh
Electronic Energy	-3812.85721044	Eh
One Electron Energy	-6483.85888076	Eh
Two Electron Energy	2671.00167032	Eh
Potential Energy	-3550.54080080	Eh
Kinetic Energy	1772.82302428	Eh
Virial Ratio	2.00276099
Dispersion correction	-0.021078797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.85009	27.86543	-0.98466
y	-6.93570	8.31264	1.37694
z	-5.69183	4.97555	-0.71628
μ [Debye]			4.67206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71777651	Eh
Final Single Point Energy	-1777.73885531
CPCM Dielectric	-0.02791597	Eh
Nuclear Repulsion	2035.13943393	Eh
Dispersion correction	-0.021078797	Eh

Report data

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