etaconazole_RS_CONF3_octanol

Title:	etaconazole_RS_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437801
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_CONF3_octanol
Cl	0.092642	-0.825606	-2.542750
Cl	4.536120	-1.705376	0.265280
O	-2.091817	-0.821710	-0.538348
O	-1.746279	0.110677	1.470295
N	-0.395109	2.356197	0.122685
N	0.779428	2.579030	-0.470194
N	0.676027	3.654500	1.489105
C	-1.252221	0.046461	0.167290
C	-2.998369	-1.457193	0.363915
C	-2.391221	-1.128095	1.719790
C	-1.356683	1.448091	-0.447973
C	0.192288	-0.452285	0.163327
C	-4.411431	-0.930030	0.185905
C	-4.940227	-1.076322	-1.231398
C	0.866122	-0.836598	-0.993510
C	0.916899	-0.461932	1.350780
C	2.196382	-1.226413	-0.972165
C	2.245544	-0.846858	1.404035
C	-0.441650	2.998143	1.292262
C	2.875389	-1.227156	0.233358
C	1.384782	3.365239	0.380085
H	-2.975195	-2.532739	0.166184
H	-3.127771	-0.983770	2.509782
H	-1.676109	-1.891806	2.044564
H	-2.362702	1.835973	-0.285245
H	-1.180726	1.410517	-1.519751
H	-4.458689	0.118325	0.497761
H	-5.055194	-1.483885	0.875328
H	-4.354675	-0.495532	-1.943665
H	-4.925268	-2.117322	-1.559276
H	-5.971929	-0.728816	-1.296441
H	0.439991	-0.154868	2.270724
H	2.693694	-1.520012	-1.886033
H	2.774380	-0.841270	2.346815
H	-1.295490	2.965282	1.949787
H	2.377046	3.745736	0.195072

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	1.731628
Cl2	C20	1.728508
O3	C8	1.398774
O3	C9	1.428199
O4	C8	1.395005
O4	C10	1.418716
N5	N6	1.334428
N5	C19	1.334980
N5	C11	1.440462
N6	C21	1.306733
N7	C21	1.347565
N7	C19	1.311012
C8	C11	1.534284
C8	C12	1.528192
C9	C10	1.521621
C9	C13	1.518661
C9	H22	1.093816
C10	H24	1.095499
C10	H23	1.089689
C11	H26	1.086775
C11	H25	1.090416
C12	C16	1.391114
C12	C15	1.392846
C13	C14	1.519794
C13	H28	1.093842
C13	H27	1.094777
C14	H30	1.091517
C14	H29	1.089730
C14	H31	1.090596
C15	C17	1.386363
C16	H32	1.080753
C16	C18	1.384305
C17	C20	1.383596
C17	H33	1.081052
C18	C20	1.382684
C18	H34	1.080987
C19	H35	1.078175
C21	H36	1.078701

Solvation input


CPCM Dielectric	-0.02346912Eh
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	-1777.72593029	Eh
Nuclear Repulsion	2055.97823022	Eh
Electronic Energy	-3833.70416051	Eh
One Electron Energy	-6525.96357264	Eh
Two Electron Energy	2692.25941213	Eh
Potential Energy	-3550.54606744	Eh
Kinetic Energy	1772.82013715	Eh
Virial Ratio	2.00276723
Dispersion correction	-0.021042830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.65976	31.42445	-2.23531
y	1.09661	-2.28847	-1.19186
z	7.24278	-6.36250	0.88027
μ [Debye]			6.81658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72593029	Eh
Final Single Point Energy	-1777.74697312
CPCM Dielectric	-0.02346912	Eh
Nuclear Repulsion	2055.97823022	Eh
Dispersion correction	-0.021042830	Eh

Report data

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