etaconazole_RS_CONF79_water

Title:	etaconazole_RS_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209287
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_CONF79_water
Cl	0.794834	-0.980927	2.660661
Cl	4.103038	-1.517108	-1.482013
O	-2.260033	0.103024	-0.473443
O	-1.931809	-0.909954	1.475697
N	-0.381761	2.280705	0.700288
N	-0.628111	2.852375	-0.481596
N	1.492489	3.234120	0.150466
C	-1.368693	0.018667	0.593440
C	-2.780246	-1.208685	-0.686750
C	-2.656422	-1.853599	0.701494
C	-1.309607	1.372212	1.317634
C	0.015146	-0.413897	0.102423
C	-4.193301	-1.124964	-1.219464
C	-4.282127	-0.467806	-2.588086
C	1.024380	-0.870096	0.946900
C	0.329012	-0.286342	-1.247941
C	2.280632	-1.215585	0.471558
C	1.573247	-0.622070	-1.751888
C	0.885588	2.504537	1.052561
C	2.540479	-1.090467	-0.881315
C	0.518833	3.414115	-0.761737
H	-2.150217	-1.742609	-1.408878
H	-3.626873	-2.016310	1.174787
H	-2.129809	-2.809414	0.654764
H	-0.992078	1.225480	2.347632
H	-2.302589	1.818392	1.337685
H	-4.821909	-0.597735	-0.496137
H	-4.577798	-2.146302	-1.277904
H	-3.659467	-0.989193	-3.317453
H	-5.306369	-0.484809	-2.959551
H	-3.961770	0.573585	-2.561044
H	-0.418265	0.087029	-1.933034
H	3.042581	-1.570653	1.151221
H	1.778053	-0.514177	-2.807632
H	1.313222	2.138232	1.973180
H	0.658760	3.986688	-1.665079

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	1.732614
Cl2	C20	1.727556
O3	C9	1.427131
O3	C8	1.392782
O4	C10	1.419479
O4	C8	1.399219
N5	C11	1.437837
N5	N6	1.335794
N5	C19	1.334305
N6	C21	1.307483
N7	C21	1.346298
N7	C19	1.309349
C8	C11	1.536240
C8	C12	1.530758
C9	C10	1.535730
C9	C13	1.512454
C9	H22	1.097032
C10	H24	1.092285
C10	H23	1.091905
C11	H26	1.088803
C11	H25	1.087773
C12	C15	1.392771
C12	C16	1.392216
C13	C14	1.520813
C13	H27	1.093764
C13	H28	1.092879
C14	H29	1.091570
C14	H31	1.089888
C14	H30	1.089655
C15	C17	1.386896
C16	C18	1.383762
C16	H32	1.080362
C17	C20	1.383272
C17	H33	1.081009
C18	C20	1.383051
C18	H34	1.080825
C19	H35	1.079161
C21	H36	1.078632

Solvation input


CPCM Dielectric	-0.02739745Eh
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	-1777.71683076	Eh
Nuclear Repulsion	2070.21068729	Eh
Electronic Energy	-3847.92751804	Eh
One Electron Energy	-6554.28623416	Eh
Two Electron Energy	2706.35871611	Eh
Potential Energy	-3550.54298328	Eh
Kinetic Energy	1772.82615252	Eh
Virial Ratio	2.00275869
Dispersion correction	-0.021493288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.99785	30.50208	-1.49576
y	0.86383	-2.37965	-1.51582
z	-10.94500	10.99149	0.04649
μ [Debye]			5.41419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71683076	Eh
Final Single Point Energy	-1777.73832405
CPCM Dielectric	-0.02739745	Eh
Nuclear Repulsion	2070.21068729	Eh
Dispersion correction	-0.021493288	Eh

Report data

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