ethirimol_CONF19_octanol

Title:	ethirimol_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380633
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_CONF19_octanol
O	0.610876	2.148984	0.983074
N	-1.215774	0.917479	0.505202
N	-1.206389	-1.403621	0.403900
N	-3.162086	-0.263249	0.055877
C	2.314489	-0.166523	1.136291
C	3.150955	0.320108	-0.052376
C	0.838589	-0.214970	0.867017
C	3.099116	-0.591001	-1.271384
C	0.118698	-1.370992	0.673640
C	0.137283	1.030548	0.801491
C	-1.844994	-0.263894	0.317084
C	3.880249	-0.031811	-2.451359
C	0.768779	-2.719393	0.749866
C	-3.942792	0.885934	-0.358578
C	-3.705394	1.302866	-1.801420
H	2.503247	0.497299	1.984268
H	2.673346	-1.150306	1.445001
H	2.827882	1.325691	-0.334333
H	4.190602	0.418218	0.276331
H	3.495968	-1.576546	-1.007376
H	2.059081	-0.749408	-1.571895
H	-1.731165	1.787439	0.462969
H	4.933550	0.112766	-2.202263
H	3.483144	0.935306	-2.766958
H	3.836887	-0.699801	-3.313212
H	1.587998	-2.811502	0.036207
H	0.043767	-3.501700	0.537256
H	1.186933	-2.905983	1.740573
H	-3.534434	-1.173062	-0.168517
H	-4.988625	0.618470	-0.216388
H	-3.762998	1.722253	0.320908
H	-2.673631	1.609691	-1.977591
H	-3.935103	0.485398	-2.485675
H	-4.348358	2.145370	-2.058446

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	1.228072
N2	H22	1.012048
N2	C10	1.389725
N2	C11	1.351647
N3	C11	1.309325
N3	C9	1.352657
N4	C14	1.449792
N4	C11	1.342744
N4	H29	1.008343
C5	C6	1.532780
C5	H16	1.093323
C5	H17	1.091746
C5	C7	1.501045
C6	H18	1.093194
C6	H19	1.094778
C6	C8	1.522757
C7	C9	1.375509
C7	C10	1.430887
C8	H20	1.094756
C8	H21	1.094108
C8	C12	1.521579
C9	C13	1.498867
C12	H23	1.091968
C12	H24	1.092067
C12	H25	1.091275
C13	H26	1.090373
C13	H28	1.091407
C13	H27	1.087589
C14	C15	1.520521
C14	H31	1.092454
C14	H30	1.088817
C15	H32	1.090740
C15	H34	1.090540
C15	H33	1.090516

Solvation input


CPCM Dielectric	-0.02953849Eh
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	-670.22879439	Eh
Nuclear Repulsion	1035.27768859	Eh
Electronic Energy	-1705.50648299	Eh
One Electron Energy	-2963.27419792	Eh
Two Electron Energy	1257.76771493	Eh
Potential Energy	-1337.39160681	Eh
Kinetic Energy	667.16281241	Eh
Virial Ratio	2.00459555
Dispersion correction	-0.013880280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57167	-9.90738	-2.33571
y	-2.62617	1.84374	-0.78243
z	-10.67997	9.84793	-0.83204
μ [Debye]			6.60868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22879439	Eh
Final Single Point Energy	-670.24267467
CPCM Dielectric	-0.02953849	Eh
Nuclear Repulsion	1035.27768859	Eh
Dispersion correction	-0.013880280	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License