etaconazole_RS_CONF116_water

Title:	etaconazole_RS_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209347
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_CONF116_water
Cl	0.061287	1.015628	-1.781901
Cl	4.186160	-2.225957	-0.941740
O	-2.064987	0.254250	0.012236
O	-1.782592	-1.114564	1.730599
N	-0.160572	2.138956	1.358346
N	-0.768596	3.142050	0.719849
N	1.461237	3.370078	0.599374
C	-1.146499	-0.110103	0.984615
C	-2.676646	-0.953522	-0.426771
C	-2.623048	-1.832837	0.834279
C	-0.893045	1.051663	1.949931
C	0.168648	-0.642051	0.405921
C	-4.070683	-0.673208	-0.943610
C	-4.734837	-1.937482	-1.468947
C	0.771949	-0.190890	-0.767347
C	0.862681	-1.597603	1.146919
C	2.001856	-0.679891	-1.189139
C	2.091505	-2.095884	0.753828
C	1.162762	2.286120	1.269969
C	2.651279	-1.628137	-0.422006
C	0.241747	3.846852	0.285801
H	-2.074331	-1.401537	-1.227674
H	-3.601584	-1.952014	1.304564
H	-2.215906	-2.824141	0.624966
H	-0.324859	0.684130	2.802892
H	-1.843047	1.435280	2.318772
H	-4.012674	0.067165	-1.744586
H	-4.672894	-0.237012	-0.141994
H	-5.728019	-1.718032	-1.859394
H	-4.155002	-2.385728	-2.277192
H	-4.854002	-2.691960	-0.689000
H	0.435614	-1.968518	2.068119
H	2.444102	-0.314839	-2.105409
H	2.597338	-2.835203	1.358364
H	1.861289	1.602242	1.726530
H	0.093569	4.754313	-0.277909

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	1.729175
Cl2	C20	1.727244
O3	C9	1.423224
O3	C8	1.386324
O4	C10	1.423261
O4	C8	1.403584
N5	C11	1.438296
N5	N6	1.335503
N5	C19	1.334421
N6	C21	1.306115
N7	C21	1.346402
N7	C19	1.309103
C8	C12	1.532145
C8	C11	1.531592
C9	C10	1.538283
C9	C13	1.512957
C9	H22	1.097701
C10	H23	1.092201
C10	H24	1.091907
C11	H26	1.088903
C11	H25	1.088788
C12	C15	1.394301
C12	C16	1.394216
C13	C14	1.521666
C13	H28	1.093395
C13	H27	1.092282
C14	H31	1.091675
C14	H30	1.091051
C14	H29	1.089503
C15	C17	1.389137
C16	C18	1.383045
C16	H32	1.081006
C17	C20	1.381815
C17	H33	1.080923
C18	C20	1.383734
C18	H34	1.080705
C19	H35	1.078924
C21	H36	1.078523

Solvation input


CPCM Dielectric	-0.03160577Eh
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	-1777.71646316	Eh
Nuclear Repulsion	2071.90415093	Eh
Electronic Energy	-3849.62061409	Eh
One Electron Energy	-6557.74266382	Eh
Two Electron Energy	2708.12204972	Eh
Potential Energy	-3550.54685219	Eh
Kinetic Energy	1772.83038903	Eh
Virial Ratio	2.00275609
Dispersion correction	-0.021318771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.05005	29.08573	-0.96432
y	-7.26700	4.90761	-2.35940
z	5.47103	-4.55628	0.91475
μ [Debye]			6.88327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71646316	Eh
Final Single Point Energy	-1777.73778193
CPCM Dielectric	-0.03160577	Eh
Nuclear Repulsion	2071.90415093	Eh
Dispersion correction	-0.021318771	Eh

Report data

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