etaconazole_RS_CONF35_water

Title:	etaconazole_RS_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209320
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_CONF35_water
Cl	1.607786	-0.402220	2.201028
Cl	4.003281	-3.596585	-1.326477
O	-1.293460	0.435391	-1.154023
O	-1.065267	0.029215	1.047251
N	-0.751050	2.747885	0.474632
N	-1.588266	3.371998	-0.359538
N	-2.156458	3.778723	1.774278
C	-0.365892	0.398155	-0.113411
C	-2.472458	-0.259143	-0.757882
C	-2.448787	-0.065874	0.747414
C	0.236730	1.806016	0.022165
C	0.740080	-0.614561	-0.386414
C	-3.678120	0.330968	-1.455008
C	-4.965077	-0.360799	-1.029111
C	1.654107	-1.023227	0.584043
C	0.882670	-1.151656	-1.661427
C	2.657668	-1.937953	0.305249
C	1.874742	-2.068109	-1.968154
C	-1.113224	2.987250	1.736152
C	2.754985	-2.455592	-0.974505
C	-2.404340	3.974752	0.464393
H	-2.377971	-1.324359	-1.007604
H	-2.979366	0.846065	1.047678
H	-2.871094	-0.906872	1.296378
H	0.632046	2.134644	-0.937492
H	1.061256	1.812245	0.732212
H	-3.552038	0.234015	-2.535583
H	-3.731549	1.400149	-1.232050
H	-5.816910	0.041412	-1.576281
H	-4.926622	-1.433751	-1.223487
H	-5.170628	-0.223672	0.033837
H	0.201602	-0.852216	-2.444913
H	3.350793	-2.239158	1.078005
H	1.952966	-2.468251	-2.969046
H	-0.581992	2.587154	2.584987
H	-3.211241	4.594067	0.105494

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	1.732754
Cl2	C20	1.727424
O3	C9	1.424550
O3	C8	1.394504
O4	C10	1.418828
O4	C8	1.404414
N5	C11	1.437899
N5	N6	1.336521
N5	C19	1.334128
N6	C21	1.306963
N7	C21	1.347469
N7	C19	1.310046
C8	C11	1.537403
C8	C12	1.524237
C9	C10	1.517837
C9	C13	1.512560
C9	H22	1.098168
C10	H23	1.096953
C10	H24	1.089487
C11	H25	1.088675
C11	H26	1.088140
C12	C15	1.394360
C12	C16	1.390849
C13	C14	1.521903
C13	H28	1.093487
C13	H27	1.092217
C14	H31	1.091290
C14	H30	1.091094
C14	H29	1.089398
C15	C17	1.386212
C16	C18	1.384982
C16	H32	1.080448
C17	C20	1.383904
C17	H33	1.080879
C18	C20	1.382863
C18	H34	1.080749
C19	H35	1.078334
C21	H36	1.078633

Solvation input


CPCM Dielectric	-0.02626209Eh
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	-1777.71898357	Eh
Nuclear Repulsion	2021.28752353	Eh
Electronic Energy	-3799.00650710	Eh
One Electron Energy	-6456.12711125	Eh
Two Electron Energy	2657.12060415	Eh
Potential Energy	-3550.54026811	Eh
Kinetic Energy	1772.82128454	Eh
Virial Ratio	2.00276266
Dispersion correction	-0.020494351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.53569	33.41064	-0.12505
y	9.25653	-10.41053	-1.15400
z	-7.59493	6.89338	-0.70155
μ [Debye]			3.44742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71898357	Eh
Final Single Point Energy	-1777.73947792
CPCM Dielectric	-0.02626209	Eh
Nuclear Repulsion	2021.28752353	Eh
Dispersion correction	-0.020494351	Eh

Report data

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