etaconazole_RR_CONF25_water

Title:	etaconazole_RR_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437885
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_RR_CONF25_water
Cl	-0.460670	1.087848	-2.390301
Cl	3.732035	2.562943	0.540621
O	-2.444369	0.005549	-0.454189
O	-1.701433	-1.133567	1.338859
N	0.124235	-2.579895	-0.533449
N	0.212205	-3.408329	0.510402
N	2.240726	-3.055622	-0.385327
C	-1.345358	-0.688978	0.057962
C	-3.299030	0.365724	0.629856
C	-3.054609	-0.782627	1.592334
C	-1.094918	-1.892810	-0.869285
C	-0.092505	0.178371	0.167257
C	-2.977216	1.735933	1.203803
C	-3.043516	2.848799	0.171376
C	0.370814	0.980951	-0.873306
C	0.685316	0.127670	1.321182
C	1.538911	1.721520	-0.766593
C	1.858123	0.850192	1.453690
C	1.339393	-2.370579	-1.042730
C	2.273216	1.648215	0.402992
C	1.492912	-3.665519	0.552841
H	-4.320949	0.358033	0.244690
H	-3.156744	-0.500813	2.640650
H	-3.718231	-1.628855	1.391449
H	-1.021173	-1.567386	-1.905320
H	-1.930778	-2.588647	-0.802100
H	-3.703570	1.927673	1.998132
H	-1.995362	1.727564	1.686108
H	-4.029766	2.901534	-0.292801
H	-2.847294	3.816662	0.632053
H	-2.310734	2.709481	-0.622626
H	0.373089	-0.491592	2.148766
H	1.869364	2.339996	-1.589320
H	2.435162	0.784305	2.365138
H	1.516207	-1.737313	-1.897803
H	1.907678	-4.333408	1.291261

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	1.733224
Cl2	C20	1.727374
O3	C8	1.397316
O3	C9	1.426648
O4	C8	1.401837
O4	C10	1.420737
N5	N6	1.335540
N5	C19	1.334087
N5	C11	1.439168
N6	C21	1.306965
N7	C19	1.309146
N7	C21	1.345867
C8	C11	1.540039
C8	C12	1.527704
C9	H22	1.092122
C9	C13	1.520017
C9	C10	1.518162
C10	H23	1.090329
C10	H24	1.094007
C11	H25	1.088443
C11	H26	1.089663
C12	C16	1.392523
C12	C15	1.393402
C13	H28	1.093949
C13	H27	1.093304
C13	C14	1.519464
C14	H30	1.089718
C14	H31	1.089412
C14	H29	1.091298
C15	C17	1.387184
C16	C18	1.383862
C16	H32	1.079753
C17	C20	1.382934
C17	H33	1.081014
C18	C20	1.383152
C18	H34	1.080765
C19	H35	1.078628
C21	H36	1.078597

Solvation input


CPCM Dielectric	-0.02828515Eh
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	-1777.71641305	Eh
Nuclear Repulsion	2086.27211047	Eh
Electronic Energy	-3863.98852351	Eh
One Electron Energy	-6586.46191950	Eh
Two Electron Energy	2722.47339599	Eh
Potential Energy	-3550.54809766	Eh
Kinetic Energy	1772.83168461	Eh
Virial Ratio	2.00275533
Dispersion correction	-0.022553802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.09114	22.05686	-2.03428
y	-1.51918	2.37144	0.85226
z	9.39165	-9.08625	0.30541
μ [Debye]			5.65967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71641305	Eh
Final Single Point Energy	-1777.73896685
CPCM Dielectric	-0.02828515	Eh
Nuclear Repulsion	2086.27211047	Eh
Dispersion correction	-0.022553802	Eh

Report data

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