etaconazole_RR_CONF2_water

Title:	etaconazole_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437888
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_CONF2_water
Cl	-0.373598	1.030207	-2.474280
Cl	3.685197	2.538474	0.626810
O	-2.404992	-0.071870	-0.639759
O	-1.798089	-1.174661	1.187581
N	0.159953	-2.660043	-0.487750
N	1.334546	-2.407629	-1.072343
N	1.625317	-3.666800	0.762273
C	-1.336151	-0.760879	-0.066056
C	-3.136418	0.568177	0.406516
C	-2.608947	-0.117746	1.677910
C	-1.048684	-2.002313	-0.915581
C	-0.088573	0.110238	0.084504
C	-2.945527	2.073782	0.404277
C	-3.824400	2.745811	1.449257
C	0.404892	0.923570	-0.932515
C	0.645865	0.055019	1.265261
C	1.558922	1.675600	-0.774382
C	1.803827	0.790102	1.451189
C	0.352630	-3.395799	0.608567
C	2.247212	1.602226	0.423540
C	2.174239	-3.033404	-0.291814
H	-4.193120	0.336841	0.245983
H	-2.023005	0.571515	2.296413
H	-3.397263	-0.545683	2.294811
H	-0.928569	-1.731098	-1.961462
H	-1.886612	-2.695369	-0.841123
H	-1.895304	2.315400	0.590519
H	-3.190082	2.464301	-0.585641
H	-3.675950	3.825270	1.443375
H	-4.882300	2.557380	1.259866
H	-3.602813	2.396542	2.459646
H	0.311208	-0.579739	2.073752
H	1.915543	2.303686	-1.578786
H	2.345436	0.724050	2.384067
H	-0.451634	-3.726347	1.245902
H	3.233377	-3.041381	-0.495644

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	1.730450
Cl2	C20	1.727912
O3	C9	1.428053
O3	C8	1.395095
O4	C8	1.398645
O4	C10	1.419501
N5	C19	1.334306
N5	N6	1.336088
N5	C11	1.440990
N6	C21	1.306103
N7	C19	1.310267
N7	C21	1.346702
C8	C11	1.531499
C8	C12	1.529040
C9	C13	1.517660
C9	C10	1.537907
C9	H22	1.093575
C10	H24	1.088641
C10	H23	1.095881
C11	H25	1.087130
C11	H26	1.089951
C12	C15	1.392603
C12	C16	1.391630
C13	H27	1.093633
C13	H28	1.091902
C13	C14	1.521849
C14	H29	1.089635
C14	H31	1.091776
C14	H30	1.091113
C15	C17	1.386485
C16	H32	1.081004
C16	C18	1.384121
C17	C20	1.383526
C17	H33	1.081081
C18	C20	1.382823
C18	H34	1.080724
C19	H35	1.078099
C21	H36	1.078603

Solvation input


CPCM Dielectric	-0.02675884Eh
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	-1777.71702453	Eh
Nuclear Repulsion	2079.98359702	Eh
Electronic Energy	-3857.70062155	Eh
One Electron Energy	-6573.89419325	Eh
Two Electron Energy	2716.19357170	Eh
Potential Energy	-3550.54510825	Eh
Kinetic Energy	1772.82808373	Eh
Virial Ratio	2.00275771
Dispersion correction	-0.022152177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.48960	23.31422	-2.17538
y	-0.15003	0.84300	0.69298
z	12.62625	-11.56170	1.06455
μ [Debye]			6.40300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71702453	Eh
Final Single Point Energy	-1777.73917671
CPCM Dielectric	-0.02675884	Eh
Nuclear Repulsion	2079.98359702	Eh
Dispersion correction	-0.022152177	Eh

Report data

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