etaconazole_RS_CONF20_water

Title:	etaconazole_RS_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437753
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_RS_CONF20_water
Cl	0.840230	0.144582	-2.334990
Cl	3.963122	-3.769601	-0.525057
O	-1.323575	0.360491	-0.367828
O	-0.914650	0.072936	1.822127
N	-0.674439	2.760519	0.898774
N	-1.030005	3.117363	2.136928
N	-2.383218	4.075751	0.623861
C	-0.312005	0.359251	0.584864
C	-2.414150	-0.400554	0.137544
C	-2.306028	-0.128774	1.625954
C	0.322532	1.755487	0.645565
C	0.759292	-0.682888	0.277009
C	-3.703594	0.052141	-0.505805
C	-3.752075	-0.209494	-2.002762
C	1.318251	-0.838832	-0.991279
C	1.242661	-1.505730	1.289930
C	2.299077	-1.785611	-1.246852
C	2.224561	-2.455325	1.064094
C	-1.498892	3.324842	0.015328
C	2.741589	-2.589121	-0.211456
C	-2.049073	3.905170	1.917370
H	-2.249992	-1.467453	-0.066882
H	-2.867801	0.766208	1.917529
H	-2.642314	-0.966175	2.236938
H	0.826470	1.994726	-0.288897
H	1.067122	1.791556	1.438255
H	-3.853281	1.115655	-0.300419
H	-4.521646	-0.478328	-0.011770
H	-3.626927	-1.270552	-2.224229
H	-4.710325	0.101279	-2.418496
H	-2.970385	0.334885	-2.532562
H	0.845477	-1.411595	2.289745
H	2.708946	-1.889840	-2.241585
H	2.573984	-3.078286	1.875112
H	-1.405214	3.183203	-1.048870
H	-2.571998	4.388479	2.727544

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	1.732387
Cl2	C20	1.727432
O3	C9	1.422654
O3	C8	1.389567
O4	C8	1.405694
O4	C10	1.419543
N5	N6	1.336709
N5	C11	1.438108
N5	C19	1.333664
N6	C21	1.306654
N7	C21	1.346817
N7	C19	1.310042
C8	C11	1.534861
C8	C12	1.525944
C9	H22	1.098641
C9	C10	1.516878
C9	C13	1.510462
C10	H24	1.089784
C10	H23	1.096174
C11	H26	1.088151
C11	H25	1.088305
C12	C15	1.394743
C12	C16	1.391662
C13	C14	1.520422
C13	H28	1.093013
C13	H27	1.093459
C14	H31	1.089989
C14	H30	1.089797
C14	H29	1.091125
C15	C17	1.386985
C16	C18	1.384507
C16	H32	1.079929
C17	C20	1.383290
C17	H33	1.080902
C18	H34	1.080707
C18	C20	1.382840
C19	H35	1.077662
C21	H36	1.078620

Solvation input


CPCM Dielectric	-0.02543839Eh
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	-1777.71889298	Eh
Nuclear Repulsion	2033.58304484	Eh
Electronic Energy	-3811.30193782	Eh
One Electron Energy	-6480.61331586	Eh
Two Electron Energy	2669.31137804	Eh
Potential Energy	-3550.55794445	Eh
Kinetic Energy	1772.83905147	Eh
Virial Ratio	2.00275256
Dispersion correction	-0.020816326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.17715	28.05373	-0.12342
y	7.61913	-8.96417	-1.34504
z	4.94921	-5.09339	-0.14418
μ [Debye]			3.45268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71889298	Eh
Final Single Point Energy	-1777.73970931
CPCM Dielectric	-0.02543839	Eh
Nuclear Repulsion	2033.58304484	Eh
Dispersion correction	-0.020816326	Eh

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