etaconazole_RR_CONF12_water

Title:	etaconazole_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437892
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_RR_CONF12_water
Cl	0.666671	0.099241	2.891200
Cl	3.648348	2.737955	-0.647392
O	-2.140099	-0.532062	-0.597060
O	-1.982930	-0.128621	1.615248
N	-0.007025	-2.514351	-0.362261
N	1.324532	-2.478497	-0.251242
N	0.726931	-3.000865	-2.349648
C	-1.268680	-0.584705	0.499643
C	-3.325477	0.177071	-0.229477
C	-3.358909	-0.057079	1.269563
C	-0.858590	-2.055092	0.706376
C	-0.042244	0.287091	0.256231
C	-3.279213	1.642267	-0.627920
C	-3.190047	1.860072	-2.129356
C	0.869101	0.624884	1.253897
C	0.246478	0.714582	-1.035661
C	2.000722	1.380761	0.988076
C	1.369776	1.466585	-1.333045
C	-0.344366	-2.816156	-1.617312
C	2.238429	1.797552	-0.309506
C	1.714019	-2.778761	-1.461214
H	-4.163303	-0.314558	-0.729122
H	-3.817035	0.758550	1.828562
H	-3.877026	-0.987191	1.522894
H	-1.750463	-2.680549	0.753198
H	-0.314523	-2.177910	1.639282
H	-4.195489	2.106297	-0.252787
H	-2.451602	2.146161	-0.119759
H	-4.042104	1.413731	-2.644632
H	-3.183693	2.924084	-2.366002
H	-2.285138	1.430040	-2.557833
H	-0.418315	0.451683	-1.844777
H	2.685843	1.635250	1.784472
H	1.557964	1.781855	-2.349633
H	-1.366139	-2.908002	-1.947492
H	2.760146	-2.849500	-1.713964

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	1.731485
Cl2	C20	1.728119
O3	C9	1.429373
O3	C8	1.401749
O4	C10	1.420540
O4	C8	1.400978
N5	N6	1.336658
N5	C19	1.334181
N5	C11	1.441550
N6	C21	1.306098
N7	C21	1.346472
N7	C19	1.310767
C8	C11	1.540438
C8	C12	1.524278
C9	C13	1.519110
C9	H22	1.092381
C9	C10	1.517585
C10	H24	1.094409
C10	H23	1.089775
C11	H25	1.090333
C11	H26	1.086925
C12	C15	1.392836
C12	C16	1.391077
C13	H28	1.094110
C13	H27	1.093440
C13	C14	1.519770
C14	H30	1.090029
C14	H29	1.091206
C14	H31	1.089670
C15	C17	1.386570
C16	H32	1.079692
C16	C18	1.384104
C17	C20	1.383452
C17	H33	1.080926
C18	C20	1.382653
C18	H34	1.080861
C19	H35	1.077717
C21	H36	1.078549

Solvation input


CPCM Dielectric	-0.02826942Eh
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	-1777.71604990	Eh
Nuclear Repulsion	2076.41515805	Eh
Electronic Energy	-3854.13120795	Eh
One Electron Energy	-6567.01416017	Eh
Two Electron Energy	2712.88295222	Eh
Potential Energy	-3550.54166951	Eh
Kinetic Energy	1772.82561961	Eh
Virial Ratio	2.00275855
Dispersion correction	-0.021977927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.29643	26.47325	-2.82319
y	-1.32609	1.73087	0.40478
z	-11.45380	11.63821	0.18440
μ [Debye]			7.26449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7160499	Eh
Final Single Point Energy	-1777.73802783
CPCM Dielectric	-0.02826942	Eh
Nuclear Repulsion	2076.41515805	Eh
Dispersion correction	-0.021977927	Eh

Report data

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