etaconazole_RR_CONF59_water

Title:	etaconazole_RR_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209523
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_CONF59_water
Cl	0.622398	0.876030	-2.285959
Cl	2.907142	4.356883	1.033924
O	-1.248997	-0.649963	-0.607318
O	-0.737758	-1.182541	1.486653
N	0.052621	-3.135730	-0.442206
N	-0.365912	-3.483569	-1.661647
N	-1.062955	-4.975311	-0.136614
C	-0.175183	-0.792010	0.268912
C	-2.405414	-0.278244	0.138655
C	-1.974909	-0.498673	1.596079
C	0.758567	-1.904602	-0.205282
C	0.611699	0.510778	0.425408
C	-2.842503	1.143128	-0.161976
C	-4.138490	1.492722	0.554836
C	0.989483	1.310676	-0.651767
C	1.000950	0.929408	1.694404
C	1.695140	2.491412	-0.474623
C	1.703222	2.104250	1.901931
C	-0.378081	-4.025845	0.452039
C	2.038767	2.880958	0.807646
C	-1.020065	-4.589107	-1.425338
H	-3.206070	-0.970536	-0.139056
H	-1.848998	0.450536	2.129907
H	-2.666712	-1.120750	2.161391
H	1.529225	-2.069936	0.547297
H	1.259633	-1.623933	-1.128523
H	-2.052786	1.842024	0.129174
H	-2.980364	1.252517	-1.239795
H	-4.035455	1.441325	1.640509
H	-4.455846	2.505715	0.309294
H	-4.945679	0.816397	0.268463
H	0.746876	0.328136	2.555899
H	1.969964	3.095064	-1.328245
H	1.979272	2.402302	2.903379
H	-0.155831	-3.959892	1.504451
H	-1.489371	-5.145538	-2.221373

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	1.730391
Cl2	C20	1.727319
O3	C9	1.425465
O3	C8	1.393210
O4	C10	1.417812
O4	C8	1.397104
N5	C11	1.438808
N5	N6	1.335364
N5	C19	1.333223
N6	C21	1.306129
N7	C21	1.346032
N7	C19	1.310363
C8	C12	1.530010
C8	C11	1.527943
C9	C10	1.535581
C9	C13	1.517143
C9	H22	1.094277
C10	H23	1.096277
C10	H24	1.088645
C11	H25	1.089782
C11	H26	1.087298
C12	C15	1.393866
C12	C16	1.391804
C13	C14	1.521715
C13	H27	1.094019
C13	H28	1.092092
C14	H29	1.091762
C14	H31	1.091320
C14	H30	1.089569
C15	C17	1.386892
C16	C18	1.384380
C16	H32	1.080859
C17	C20	1.383488
C17	H33	1.081015
C18	C20	1.383230
C18	H34	1.080711
C19	H35	1.077644
C21	H36	1.078673

Solvation input


CPCM Dielectric	-0.02931621Eh
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	-1777.71843841	Eh
Nuclear Repulsion	2030.21791956	Eh
Electronic Energy	-3807.93635797	Eh
One Electron Energy	-6473.95972453	Eh
Two Electron Energy	2666.02336656	Eh
Potential Energy	-3550.55140494	Eh
Kinetic Energy	1772.83296653	Eh
Virial Ratio	2.00275574
Dispersion correction	-0.020419488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.00297	23.92573	-0.07724
y	-7.90601	9.34281	1.43680
z	9.07988	-7.26686	1.81302
μ [Debye]			5.88325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71843841	Eh
Final Single Point Energy	-1777.7388579
CPCM Dielectric	-0.02931621	Eh
Nuclear Repulsion	2030.21791956	Eh
Dispersion correction	-0.020419488	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License