etaconazole_RS_CONF117_water

Title:	etaconazole_RS_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209346
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_CONF117_water
Cl	-0.156542	0.774384	-1.803515
Cl	4.237430	-2.109588	-1.024346
O	-2.092206	0.012893	0.174265
O	-1.618875	-1.220320	1.954495
N	-0.271430	2.109660	1.271058
N	-0.989287	3.015039	0.600697
N	1.206273	3.395625	0.329406
C	-1.101127	-0.222802	1.109592
C	-2.629301	-1.262485	-0.155256
C	-2.487224	-2.029146	1.167701
C	-0.882800	1.018537	1.980553
C	0.214562	-0.699132	0.485843
C	-4.045190	-1.110665	-0.660864
C	-4.128995	-0.327225	-1.961895
C	0.705562	-0.297888	-0.756327
C	1.023473	-1.543206	1.245031
C	1.938072	-0.733574	-1.225848
C	2.257676	-1.985141	0.804195
C	1.030537	2.345522	1.091363
C	2.702992	-1.574222	-0.439822
C	-0.062142	3.757905	0.056911
H	-2.013827	-1.733023	-0.933369
H	-3.438579	-2.132165	1.694163
H	-2.064325	-3.024228	1.016018
H	-0.242155	0.755935	2.821259
H	-1.838078	1.356252	2.379123
H	-4.655418	-0.637523	0.113660
H	-4.452344	-2.113782	-0.806681
H	-5.158748	-0.269110	-2.313438
H	-3.762485	0.692129	-1.843682
H	-3.538655	-0.801987	-2.747248
H	0.682703	-1.868881	2.217768
H	2.292623	-0.411393	-2.194719
H	2.855487	-2.638961	1.423195
H	1.804910	1.750334	1.549642
H	-0.310670	4.607387	-0.559515

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	1.729044
Cl2	C20	1.727074
O3	C9	1.422548
O3	C8	1.382977
O4	C10	1.423824
O4	C8	1.406046
N5	C11	1.437952
N5	N6	1.335819
N5	C19	1.335305
N6	C21	1.306580
N7	C21	1.346988
N7	C19	1.309266
C8	C11	1.532045
C8	C12	1.531989
C9	C10	1.535633
C9	C13	1.511102
C9	H22	1.098032
C10	H23	1.092177
C10	H24	1.091806
C11	H25	1.089115
C11	H26	1.088791
C12	C15	1.394656
C12	C16	1.393974
C13	C14	1.521014
C13	H27	1.093677
C13	H28	1.092374
C14	H31	1.091183
C14	H30	1.089673
C14	H29	1.089656
C15	C17	1.389012
C16	C18	1.383076
C16	H32	1.080928
C17	C20	1.381893
C17	H33	1.080841
C18	C20	1.383741
C18	H34	1.080750
C19	H35	1.078852
C21	H36	1.078595

Solvation input


CPCM Dielectric	-0.03025018Eh
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	-1777.71610965	Eh
Nuclear Repulsion	2085.74539490	Eh
Electronic Energy	-3863.46150454	Eh
One Electron Energy	-6585.49875635	Eh
Two Electron Energy	2722.03725180	Eh
Potential Energy	-3550.54860415	Eh
Kinetic Energy	1772.83249450	Eh
Virial Ratio	2.00275470
Dispersion correction	-0.021803648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.72014	26.95846	-0.76168
y	-3.90491	1.59877	-2.30613
z	5.56438	-4.45529	1.10909
μ [Debye]			6.78640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71610965	Eh
Final Single Point Energy	-1777.73791329
CPCM Dielectric	-0.03025018	Eh
Nuclear Repulsion	2085.7453949	Eh
Dispersion correction	-0.021803648	Eh

Report data

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