etaconazole_RS_CONF21_octanol

Title:	etaconazole_RS_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437805
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_RS_CONF21_octanol
Cl	0.198429	0.953347	-1.802311
Cl	4.229568	-2.345213	-0.760302
O	-1.996333	0.248151	-0.064070
O	-1.776442	-1.054533	1.713007
N	-0.255164	2.226810	1.229315
N	1.075061	2.333439	1.218163
N	0.144888	4.026744	0.089054
C	-1.115585	-0.080638	0.953712
C	-2.634116	-0.958310	-0.463014
C	-2.583075	-1.809165	0.819286
C	-0.920628	1.127600	1.873368
C	0.217769	-0.633132	0.440798
C	-4.028581	-0.658161	-0.971096
C	-4.723566	-1.910223	-1.484784
C	0.857094	-0.233466	-0.731082
C	0.876776	-1.572676	1.231598
C	2.086214	-0.760389	-1.105934
C	2.103839	-2.107596	0.885931
C	-0.795799	3.240583	0.548320
C	2.698972	-1.693316	-0.292307
C	1.269277	3.423637	0.523252
H	-2.051654	-1.438355	-1.260212
H	-3.566158	-1.940769	1.276797
H	-2.152384	-2.796769	0.638197
H	-0.336295	0.838531	2.745709
H	-1.897944	1.466707	2.217336
H	-3.963339	0.077651	-1.776358
H	-4.615404	-0.204193	-0.167413
H	-4.846631	-2.663276	-0.703893
H	-5.718556	-1.672269	-1.860586
H	-4.166098	-2.370365	-2.302438
H	0.416543	-1.903297	2.152496
H	2.556951	-0.437547	-2.023785
H	2.582916	-2.833806	1.526972
H	-1.859527	3.365915	0.425568
H	2.258577	3.805563	0.327630

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	1.729132
Cl2	C20	1.728211
O3	C9	1.421785
O3	C8	1.385532
O4	C10	1.420867
O4	C8	1.400619
N5	C19	1.335581
N5	N6	1.334538
N5	C11	1.437327
N6	C21	1.307346
N7	C19	1.309147
N7	C21	1.347782
C8	C11	1.530887
C8	C12	1.531719
C9	C13	1.514189
C9	C10	1.539757
C9	H22	1.097830
C10	H24	1.092543
C10	H23	1.092286
C11	H26	1.090162
C11	H25	1.089029
C12	C16	1.393699
C12	C15	1.393475
C13	H27	1.092759
C13	H28	1.093780
C13	C14	1.521361
C14	H29	1.091799
C14	H31	1.091357
C14	H30	1.089887
C15	C17	1.388848
C16	C18	1.382501
C16	H32	1.081285
C17	H33	1.080866
C17	C20	1.381236
C18	H34	1.080662
C18	C20	1.383494
C19	H35	1.078097
C21	H36	1.078355

Solvation input


CPCM Dielectric	-0.02452521Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72480435	Eh
Nuclear Repulsion	2067.40119766	Eh
Electronic Energy	-3845.12600201	Eh
One Electron Energy	-6548.93284383	Eh
Two Electron Energy	2703.80684182	Eh
Potential Energy	-3550.54437596	Eh
Kinetic Energy	1772.81957161	Eh
Virial Ratio	2.00276691
Dispersion correction	-0.021021418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.73766	29.81717	-1.92049
y	-6.04504	4.26201	-1.78303
z	4.65202	-4.01825	0.63377
μ [Debye]			6.85302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72480435	Eh
Final Single Point Energy	-1777.74582577
CPCM Dielectric	-0.02452521	Eh
Nuclear Repulsion	2067.40119766	Eh
Dispersion correction	-0.021021418	Eh

Report data

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