etaconazole_RS_CONF55_water

Title:	etaconazole_RS_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209304
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_CONF55_water
Cl	1.273447	0.228193	-2.336602
Cl	4.110810	-3.729272	-0.178710
O	-1.187624	0.364539	-0.730858
O	-1.147655	-0.000731	1.465057
N	-0.736746	2.719476	0.804699
N	-1.185552	3.058186	2.016687
N	-2.321643	4.155581	0.421982
C	-0.339702	0.327321	0.377942
C	-2.362140	-0.400557	-0.463375
C	-2.138844	-0.886556	0.971191
C	0.269563	1.710663	0.617977
C	0.781264	-0.695920	0.193264
C	-3.598211	0.462861	-0.643842
C	-4.875470	-0.362740	-0.607125
C	1.538223	-0.804778	-0.972183
C	1.109089	-1.545517	1.246003
C	2.561731	-1.732956	-1.095016
C	2.122176	-2.483749	1.150249
C	-1.432884	3.367186	-0.130648
C	2.839935	-2.569701	-0.028945
C	-2.126328	3.920032	1.734204
H	-2.401467	-1.246850	-1.156434
H	-3.021547	-0.800881	1.604501
H	-1.794238	-1.924551	1.000357
H	0.896667	1.994877	-0.225267
H	0.905623	1.689050	1.500532
H	-3.528969	0.983270	-1.602056
H	-3.625537	1.232891	0.132777
H	-5.751268	0.270418	-0.746075
H	-4.884739	-1.115612	-1.397093
H	-5.002315	-0.882912	0.344105
H	0.558447	-1.479356	2.173764
H	3.132456	-1.797174	-2.010935
H	2.343239	-3.132508	1.985987
H	-1.246830	3.256461	-1.186968
H	-2.692874	4.409681	2.510831

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	1.731697
Cl2	C20	1.726893
O3	C9	1.427027
O3	C8	1.396350
O4	C10	1.418113
O4	C8	1.393637
N5	C11	1.437090
N5	N6	1.336064
N5	C19	1.333795
N6	C21	1.306765
N7	C21	1.347426
N7	C19	1.310290
C8	C11	1.530508
C8	C12	1.528952
C9	C10	1.531024
C9	C13	1.518529
C9	H22	1.094573
C10	H24	1.094092
C10	H23	1.089764
C11	H25	1.088622
C11	H26	1.088091
C12	C15	1.393953
C12	C16	1.391957
C13	C14	1.521301
C13	H28	1.093997
C13	H27	1.092609
C14	H31	1.091562
C14	H30	1.091307
C14	H29	1.089595
C15	C17	1.387145
C16	C18	1.384122
C16	H32	1.080891
C17	C20	1.383491
C17	H33	1.081091
C18	C20	1.383136
C18	H34	1.080840
C19	H35	1.078280
C21	H36	1.078833

Solvation input


CPCM Dielectric	-0.02717971Eh
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	-1777.71901176	Eh
Nuclear Repulsion	2021.66367632	Eh
Electronic Energy	-3799.38268808	Eh
One Electron Energy	-6456.75207977	Eh
Two Electron Energy	2657.36939169	Eh
Potential Energy	-3550.53958145	Eh
Kinetic Energy	1772.82056969	Eh
Virial Ratio	2.00276308
Dispersion correction	-0.020388603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.77936	31.81250	0.03314
y	6.05810	-7.72957	-1.67147
z	6.18055	-6.35905	-0.17849
μ [Debye]			4.27353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71901176	Eh
Final Single Point Energy	-1777.73940037
CPCM Dielectric	-0.02717971	Eh
Nuclear Repulsion	2021.66367632	Eh
Dispersion correction	-0.020388603	Eh

Report data

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