etaconazole_RS_CONF123_water

Title:	etaconazole_RS_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209344
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_CONF123_water
Cl	0.912005	-0.115381	2.154892
Cl	4.151822	-2.009944	-1.606333
O	-2.252056	-0.395316	-1.041277
O	-1.779672	-0.126439	1.113945
N	-0.367373	2.392740	0.383613
N	-0.645638	2.826657	1.615501
N	1.486913	3.284023	1.083654
C	-1.311691	0.159059	-0.161808
C	-2.923575	-1.472026	-0.377365
C	-2.318715	-1.434031	1.029427
C	-1.326808	1.671076	-0.408603
C	0.074625	-0.431254	-0.442291
C	-4.422328	-1.245136	-0.406764
C	-4.992647	-1.139800	-1.812114
C	1.098464	-0.562599	0.494919
C	0.368769	-0.797225	-1.755142
C	2.349710	-1.053920	0.143589
C	1.608253	-1.279590	-2.133848
C	0.905581	2.663234	0.088247
C	2.592761	-1.407744	-1.169712
C	0.492007	3.349023	1.988559
H	-2.678304	-2.411194	-0.882706
H	-3.056732	-1.558043	1.821202
H	-1.540775	-2.193680	1.159162
H	-2.319433	2.063588	-0.192464
H	-1.111806	1.860831	-1.459414
H	-4.665170	-0.347566	0.170255
H	-4.888492	-2.084805	0.115116
H	-6.077031	-1.032539	-1.781835
H	-4.595057	-0.278074	-2.348231
H	-4.768154	-2.031678	-2.400324
H	-0.393061	-0.702893	-2.515965
H	3.122862	-1.150814	0.892729
H	1.795473	-1.550307	-3.163292
H	1.352241	2.417283	-0.862642
H	0.608899	3.808714	2.957322

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	1.729243
Cl2	C20	1.727412
O3	C9	1.432139
O3	C8	1.401814
O4	C10	1.416865
O4	C8	1.388546
N5	C11	1.438374
N5	N6	1.335389
N5	C19	1.334474
N6	C21	1.306244
N7	C21	1.346446
N7	C19	1.309260
C8	C12	1.532649
C8	C11	1.532100
C9	C10	1.531784
C9	C13	1.516115
C9	H22	1.094333
C10	H24	1.095029
C10	H23	1.089475
C11	H26	1.089237
C11	H25	1.089076
C12	C16	1.394286
C12	C15	1.394224
C13	C14	1.520318
C13	H27	1.094329
C13	H28	1.093029
C14	H31	1.091712
C14	H29	1.090097
C14	H30	1.089987
C15	C17	1.389405
C16	C18	1.382901
C16	H32	1.080803
C17	C20	1.381675
C17	H33	1.080909
C18	C20	1.383921
C18	H34	1.080784
C19	H35	1.078975
C21	H36	1.078648

Solvation input


CPCM Dielectric	-0.03137390Eh
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	-1777.71604146	Eh
Nuclear Repulsion	2064.91274678	Eh
Electronic Energy	-3842.62878824	Eh
One Electron Energy	-6543.76691598	Eh
Two Electron Energy	2701.13812775	Eh
Potential Energy	-3550.54561334	Eh
Kinetic Energy	1772.82957188	Eh
Virial Ratio	2.00275631
Dispersion correction	-0.021214850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.20850	32.65902	-1.54947
y	-1.78250	0.19695	-1.58554
z	-8.54860	6.84241	-1.70618
μ [Debye]			7.11062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71604146	Eh
Final Single Point Energy	-1777.73725631
CPCM Dielectric	-0.0313739	Eh
Nuclear Repulsion	2064.91274678	Eh
Dispersion correction	-0.021214850	Eh

Report data

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