etaconazole_RS_CONF107_water

Title:	etaconazole_RS_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437765
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_CONF107_water
Cl	0.605841	-1.493709	2.455167
Cl	4.453545	-1.552968	-1.224549
O	-1.932945	0.251770	-0.841918
O	-1.916125	-1.077540	0.946318
N	-0.505131	2.274241	0.637511
N	-1.123974	3.130331	-0.179844
N	1.070086	3.593975	-0.071617
C	-1.206350	-0.062076	0.307195
C	-2.720909	-0.879479	-1.222239
C	-2.457713	-1.877914	-0.090208
C	-1.185476	1.157062	1.236790
C	0.213416	-0.496904	-0.064647
C	-4.171442	-0.464071	-1.396104
C	-4.813947	0.162492	-0.168192
C	1.082022	-1.116688	0.833102
C	0.711971	-0.209043	-1.331840
C	2.383148	-1.447608	0.485417
C	2.005818	-0.527920	-1.707406
C	0.798251	2.557737	0.680770
C	2.832444	-1.148193	-0.788431
C	-0.142801	3.899250	-0.571109
H	-2.347198	-1.276477	-2.170561
H	-3.358320	-2.367021	0.280103
H	-1.749220	-2.653571	-0.397771
H	-0.685109	0.913093	2.172352
H	-2.205806	1.453660	1.474600
H	-4.727589	-1.355294	-1.698385
H	-4.237381	0.229347	-2.238513
H	-5.856325	0.407116	-0.372994
H	-4.806705	-0.504883	0.694902
H	-4.316361	1.088887	0.119430
H	0.075784	0.282943	-2.053461
H	3.033551	-1.928760	1.202485
H	2.357746	-0.289850	-2.701196
H	1.502097	2.004273	1.282768
H	-0.310093	4.724857	-1.244607

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	1.732047
Cl2	C20	1.726850
O3	C8	1.395314
O3	C9	1.430124
O4	C8	1.394068
O4	C10	1.417146
N5	C19	1.334558
N5	C11	1.438782
N5	N6	1.335637
N6	C21	1.306532
N7	C19	1.309110
N7	C21	1.346766
C8	C11	1.533258
C8	C12	1.530711
C9	H22	1.093884
C9	C13	1.518828
C9	C10	1.532201
C10	H24	1.094624
C10	H23	1.089701
C11	H25	1.088652
C11	H26	1.088851
C12	C15	1.394475
C12	C16	1.391833
C13	H27	1.093138
C13	C14	1.520908
C13	H28	1.093083
C14	H31	1.090195
C14	H29	1.090109
C14	H30	1.091042
C15	C17	1.386839
C16	H32	1.080519
C16	C18	1.384476
C17	H33	1.081073
C17	C20	1.383548
C18	H34	1.080810
C18	C20	1.382955
C19	H35	1.078945
C21	H36	1.078524

Solvation input


CPCM Dielectric	-0.02744547Eh
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	-1777.71630382	Eh
Nuclear Repulsion	2060.59880070	Eh
Electronic Energy	-3838.31510452	Eh
One Electron Energy	-6534.84720280	Eh
Two Electron Energy	2696.53209828	Eh
Potential Energy	-3550.54387604	Eh
Kinetic Energy	1772.82757222	Eh
Virial Ratio	2.00275759
Dispersion correction	-0.021668952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.84224	31.77285	-1.06938
y	4.80621	-6.50147	-1.69526
z	-6.92888	6.70716	-0.22172
μ [Debye]			5.12577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71630382	Eh
Final Single Point Energy	-1777.73797277
CPCM Dielectric	-0.02744547	Eh
Nuclear Repulsion	2060.5988007	Eh
Dispersion correction	-0.021668952	Eh

Report data

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