etaconazole_RS_CONF11_water

Title:	etaconazole_RS_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209350
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_CONF11_water
Cl	0.841281	-1.290805	2.602825
Cl	4.152760	-1.437865	-1.569210
O	-2.183124	0.207156	-0.383244
O	-1.870616	-0.975484	1.481297
N	-0.395328	2.281724	0.738424
N	0.914913	2.449838	0.944943
N	0.238437	3.652339	-0.825015
C	-1.283179	-0.006693	0.658403
C	-2.792059	-1.050660	-0.667871
C	-2.786496	-1.732549	0.702403
C	-1.152412	1.293398	1.461912
C	0.076456	-0.448323	0.115833
C	-4.168023	-0.843224	-1.259579
C	-4.147700	-0.169013	-2.622474
C	1.077768	-0.999046	0.911028
C	0.387475	-0.205660	-1.218887
C	2.328043	-1.315407	0.402183
C	1.627974	-0.505374	-1.754651
C	-0.776218	2.991188	-0.325207
C	2.590574	-1.061736	-0.932199
C	1.242448	3.278635	-0.010382
H	-2.167568	-1.612133	-1.374675
H	-3.768295	-1.698342	1.181887
H	-2.468529	-2.774311	0.635531
H	-0.646663	1.109482	2.406393
H	-2.146712	1.683730	1.679085
H	-4.777432	-0.269379	-0.556032
H	-4.636232	-1.827016	-1.345576
H	-3.570600	-0.751163	-3.343139
H	-5.158744	-0.067815	-3.016417
H	-3.713082	0.829545	-2.575581
H	-0.355106	0.236669	-1.867780
H	3.085521	-1.744758	1.042624
H	1.832418	-0.302048	-2.796142
H	-1.792452	3.013143	-0.683427
H	2.254104	3.635725	-0.120111

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	1.732982
Cl2	C20	1.728491
O3	C9	1.426154
O3	C8	1.393076
O4	C10	1.420795
O4	C8	1.400283
N5	C11	1.439930
N5	N6	1.337028
N5	C19	1.334064
N6	C21	1.306457
N7	C21	1.345853
N7	C19	1.310135
C8	C11	1.533937
C8	C12	1.529061
C9	C10	1.530573
C9	C13	1.512093
C9	H22	1.097640
C10	H23	1.093163
C10	H24	1.091258
C11	H26	1.090026
C11	H25	1.087038
C12	C15	1.392213
C12	C16	1.391796
C13	C14	1.520676
C13	H27	1.093460
C13	H28	1.092914
C14	H29	1.091467
C14	H31	1.090050
C14	H30	1.089790
C15	C17	1.386433
C16	C18	1.384092
C16	H32	1.080807
C17	C20	1.383419
C17	H33	1.080870
C18	C20	1.382955
C18	H34	1.080668
C19	H35	1.077745
C21	H36	1.078426

Solvation input


CPCM Dielectric	-0.02647970Eh
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	-1777.71733093	Eh
Nuclear Repulsion	2064.39021707	Eh
Electronic Energy	-3842.10754800	Eh
One Electron Energy	-6542.66427966	Eh
Two Electron Energy	2700.55673167	Eh
Potential Energy	-3550.54258814	Eh
Kinetic Energy	1772.82525721	Eh
Virial Ratio	2.00275948
Dispersion correction	-0.021311151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.09615	30.78945	-2.30670
y	3.24218	-4.45322	-1.21105
z	-11.46723	10.92592	-0.54131
μ [Debye]			6.76354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71733093	Eh
Final Single Point Energy	-1777.73864208
CPCM Dielectric	-0.0264797	Eh
Nuclear Repulsion	2064.39021707	Eh
Dispersion correction	-0.021311151	Eh

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