ethirimol_CONF8_octanol

Title:	ethirimol_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380622
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
ethirimol_CONF8_octanol
O	1.099300	2.018016	-1.601107
N	-0.940210	1.366043	-0.893582
N	-1.402856	-0.774557	-0.116076
N	-3.073103	0.802840	-0.220730
C	2.275250	-0.547786	-1.058745
C	3.229003	0.032791	-0.009065
C	0.829835	-0.214245	-0.828294
C	3.043229	-0.541263	1.388703
C	-0.105748	-1.093524	-0.339588
C	0.401821	1.117713	-1.141413
C	-1.794793	0.439890	-0.396459
C	3.987299	0.079870	2.407003
C	0.244363	-2.513569	-0.010438
C	-4.056898	-0.064330	0.396409
C	-3.971549	-0.104552	1.911527
H	2.410843	-1.630650	-1.100617
H	2.575635	-0.174224	-2.041502
H	4.256901	-0.152769	-0.337258
H	3.115062	1.119962	0.023108
H	2.010165	-0.391283	1.716344
H	3.201766	-1.624118	1.360242
H	-1.274921	2.295117	-1.118546
H	3.827718	1.156901	2.491321
H	5.032385	-0.074899	2.130239
H	3.845307	-0.350112	3.399914
H	0.601766	-3.051048	-0.890537
H	-0.628489	-3.037625	0.372964
H	1.032880	-2.573371	0.740196
H	-3.311894	1.777313	-0.312674
H	-5.035496	0.298748	0.083464
H	-3.945318	-1.066229	-0.015624
H	-4.102884	0.888510	2.343506
H	-4.753978	-0.748878	2.315094
H	-3.011234	-0.498812	2.243124

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.228145
N2	C10	1.387132
N2	H22	1.012827
N2	C11	1.354697
N3	C9	1.354321
N3	C11	1.306564
N4	C14	1.449378
N4	H29	1.007508
N4	C11	1.340407
C5	H17	1.093431
C5	H16	1.092123
C5	C7	1.501193
C5	C6	1.532496
C6	H19	1.093599
C6	H18	1.094860
C6	C8	1.522434
C7	C9	1.373783
C7	C10	1.433650
C8	H21	1.094769
C8	H20	1.094104
C8	C12	1.521187
C9	C13	1.499148
C12	H24	1.092134
C12	H23	1.092049
C12	H25	1.091292
C13	H26	1.091419
C13	H27	1.087889
C13	H28	1.090315
C14	H30	1.089685
C14	C15	1.518053
C14	H31	1.089047
C15	H34	1.089772
C15	H33	1.090971
C15	H32	1.090884

Solvation input


CPCM Dielectric	-0.03037524Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-670.22971467	Eh
Nuclear Repulsion	1033.79398878	Eh
Electronic Energy	-1704.02370345	Eh
One Electron Energy	-2960.54391771	Eh
Two Electron Energy	1256.52021426	Eh
Potential Energy	-1337.40290522	Eh
Kinetic Energy	667.17319055	Eh
Virial Ratio	2.00458131
Dispersion correction	-0.013755079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.75762	-8.20001	-2.44238
y	-7.56887	7.36370	-0.20517
z	12.66988	-11.85243	0.81745
μ [Debye]			6.56727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22971467	Eh
Final Single Point Energy	-670.24346975
CPCM Dielectric	-0.03037524	Eh
Nuclear Repulsion	1033.79398878	Eh
Dispersion correction	-0.013755079	Eh

Report data

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