etaconazole_RR_CONF8_water

Title:	etaconazole_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209506
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_RR_CONF8_water
Cl	0.783992	-0.943295	1.896296
Cl	3.497425	3.147998	-0.129396
O	-2.351958	0.212621	-1.121593
O	-1.828748	-0.964085	0.687708
N	0.054981	-2.531573	-0.942092
N	1.335080	-2.299394	-1.245796
N	1.163922	-4.032385	0.170523
C	-1.309746	-0.508459	-0.519575
C	-3.184179	0.750457	-0.088132
C	-2.625882	0.096085	1.182807
C	-1.012168	-1.700276	-1.431299
C	-0.083358	0.392097	-0.343274
C	-3.156651	2.266058	-0.057627
C	-4.111708	2.814663	0.992933
C	0.867489	0.270596	0.667266
C	0.133883	1.382408	-1.299550
C	1.963877	1.120317	0.742813
C	1.224318	2.231268	-1.258791
C	-0.027018	-3.554561	-0.090593
C	2.131257	2.094390	-0.222380
C	1.954811	-3.218299	-0.553582
H	-4.204924	0.408321	-0.283846
H	-2.024021	0.801030	1.770088
H	-3.396056	-0.319840	1.829688
H	-0.744594	-1.348818	-2.426105
H	-1.911152	-2.310524	-1.519578
H	-2.139430	2.611930	0.146182
H	-3.433752	2.652177	-1.041010
H	-3.844560	2.488749	1.999896
H	-4.100727	3.904121	0.993956
H	-5.137937	2.495765	0.803911
H	-0.573111	1.504024	-2.108009
H	2.679332	1.011691	1.545929
H	1.356329	2.985267	-2.021696
H	-0.964434	-3.925640	0.291725
H	3.028776	-3.314852	-0.584753

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	1.729456
Cl2	C20	1.727759
O3	C9	1.431748
O3	C8	1.403064
O4	C10	1.415806
O4	C8	1.390860
N5	C11	1.438466
N5	N6	1.335963
N5	C19	1.333521
N6	C21	1.306757
N7	C21	1.346317
N7	C19	1.309517
C8	C12	1.531702
C8	C11	1.529778
C9	C10	1.534661
C9	C13	1.516158
C9	H22	1.094204
C10	H23	1.097307
C10	H24	1.088401
C11	H26	1.090123
C11	H25	1.088466
C12	C16	1.393691
C12	C15	1.392862
C13	C14	1.522096
C13	H27	1.093574
C13	H28	1.092206
C14	H29	1.091587
C14	H31	1.091133
C14	H30	1.089514
C15	C17	1.389172
C16	C18	1.382488
C16	H32	1.080850
C17	C20	1.381460
C17	H33	1.081051
C18	C20	1.383988
C18	H34	1.080724
C19	H35	1.078246
C21	H36	1.078747

Solvation input


CPCM Dielectric	-0.02868055Eh
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	-1777.71651341	Eh
Nuclear Repulsion	2077.87504690	Eh
Electronic Energy	-3855.59156031	Eh
One Electron Energy	-6569.91422053	Eh
Two Electron Energy	2714.32266022	Eh
Potential Energy	-3550.54740524	Eh
Kinetic Energy	1772.83089183	Eh
Virial Ratio	2.00275583
Dispersion correction	-0.021721771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.91797	27.41785	-2.50013
y	5.85385	-4.49270	1.36115
z	-2.93662	2.59274	-0.34388
μ [Debye]			7.28819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71651341	Eh
Final Single Point Energy	-1777.73823518
CPCM Dielectric	-0.02868055	Eh
Nuclear Repulsion	2077.8750469	Eh
Dispersion correction	-0.021721771	Eh

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