etaconazole_RS_CONF27_water

Title:	etaconazole_RS_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209325
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_CONF27_water
Cl	0.683088	-0.106173	2.142057
Cl	4.179698	-2.242723	-1.237966
O	-2.099333	-0.146377	-1.402052
O	-1.864128	0.053192	0.795815
N	-0.292816	2.500549	0.350064
N	1.017995	2.655952	0.143889
N	0.441555	3.436279	2.167852
C	-1.233738	0.335113	-0.410179
C	-2.856412	-1.232284	-0.857441
C	-2.451715	-1.224741	0.623447
C	-1.147894	1.850331	-0.606179
C	0.135332	-0.338890	-0.540566
C	-4.333699	-0.990991	-1.106187
C	-5.180702	-2.194660	-0.723306
C	1.026385	-0.557779	0.508214
C	0.553398	-0.718099	-1.814874
C	2.265760	-1.148776	0.300165
C	1.786538	-1.297530	-2.052528
C	-0.615089	2.957120	1.561004
C	2.634595	-1.513093	-0.980778
C	1.409200	3.214634	1.258676
H	-2.545838	-2.165675	-1.337887
H	-3.295364	-1.310707	1.307861
H	-1.739272	-2.022842	0.854874
H	-2.148219	2.274430	-0.518453
H	-0.775940	2.072525	-1.604945
H	-4.481217	-0.767864	-2.165607
H	-4.656660	-0.107994	-0.546899
H	-5.093079	-2.438491	0.336881
H	-6.234628	-2.005197	-0.924719
H	-4.891281	-3.080866	-1.290345
H	-0.103396	-0.558321	-2.658279
H	2.933564	-1.314639	1.133742
H	2.072442	-1.576593	-3.056713
H	-1.622226	2.940384	1.945715
H	2.440348	3.488193	1.418024

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	1.729521
Cl2	C20	1.727961
O3	C9	1.431420
O3	C8	1.401749
O4	C10	1.417068
O4	C8	1.389710
N5	C11	1.438173
N5	N6	1.335995
N5	C19	1.333676
N6	C21	1.306873
N7	C21	1.346129
N7	C19	1.309334
C8	C12	1.531546
C8	C11	1.530252
C9	C10	1.535209
C9	C13	1.517390
C9	H22	1.094762
C10	H24	1.094577
C10	H23	1.089751
C11	H25	1.090049
C11	H26	1.088693
C12	C16	1.393714
C12	C15	1.393495
C13	C14	1.520799
C13	H28	1.093979
C13	H27	1.092666
C14	H29	1.091388
C14	H31	1.091173
C14	H30	1.089598
C15	C17	1.388745
C16	C18	1.383060
C16	H32	1.080851
C17	C20	1.381876
C17	H33	1.080890
C18	C20	1.383588
C18	H34	1.080743
C19	H35	1.078243
C21	H36	1.078653

Solvation input


CPCM Dielectric	-0.02850514Eh
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	-1777.71661064	Eh
Nuclear Repulsion	2059.54306327	Eh
Electronic Energy	-3837.25967391	Eh
One Electron Energy	-6533.25071532	Eh
Two Electron Energy	2695.99104141	Eh
Potential Energy	-3550.54372838	Eh
Kinetic Energy	1772.82711774	Eh
Virial Ratio	2.00275802
Dispersion correction	-0.020887304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.81339	32.56449	-2.24890
y	-2.78114	1.46447	-1.31667
z	-7.67778	6.45376	-1.22402
μ [Debye]			7.31817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71661064	Eh
Final Single Point Energy	-1777.73749795
CPCM Dielectric	-0.02850514	Eh
Nuclear Repulsion	2059.54306327	Eh
Dispersion correction	-0.020887304	Eh

Report data

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