ethirimol_CONF21_octanol

Title:	ethirimol_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380632
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_CONF21_octanol
O	1.035240	2.679475	-0.088846
N	-0.978324	1.666592	-0.060748
N	-1.292400	-0.546200	0.574868
N	-3.087922	0.743661	-0.068155
C	2.412123	0.315296	0.775041
C	3.205133	0.223058	-0.535948
C	0.925678	0.398920	0.577892
C	3.019948	-1.082731	-1.302768
C	0.042085	-0.630929	0.794159
C	0.396485	1.653632	0.127057
C	-1.775315	0.591870	0.152135
C	3.728093	-2.271264	-0.666394
C	0.496038	-1.965042	1.305782
C	-4.042723	-0.341849	0.012393
C	-4.158576	-1.141170	-1.274857
H	2.748866	1.204914	1.314286
H	2.664087	-0.528790	1.419685
H	2.926124	1.065048	-1.173482
H	4.268472	0.357613	-0.311574
H	1.952363	-1.296351	-1.415706
H	3.401927	-0.953987	-2.319182
H	-1.379738	2.542569	-0.372808
H	3.433402	-2.426671	0.373028
H	4.811142	-2.131734	-0.675184
H	3.513643	-3.196879	-1.203280
H	1.144417	-2.470432	0.588803
H	-0.361090	-2.608486	1.492122
H	1.059035	-1.871682	2.235478
H	-3.408382	1.607368	-0.475163
H	-3.762364	-0.992336	0.838965
H	-5.006166	0.098941	0.267339
H	-3.216071	-1.628033	-1.526898
H	-4.918008	-1.917129	-1.169214
H	-4.449009	-0.504110	-2.111686

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	1.227589
N2	H22	1.012843
N2	C11	1.354821
N2	C10	1.387638
N3	C9	1.355034
N3	C11	1.306566
N4	C14	1.447917
N4	H29	1.007144
N4	C11	1.339591
C5	C7	1.501792
C5	H17	1.091574
C5	H16	1.093436
C5	C6	1.534948
C6	H19	1.095052
C6	H18	1.092357
C6	C8	1.525579
C7	C10	1.434434
C7	C9	1.374080
C8	H21	1.093426
C8	C12	1.522843
C8	H20	1.094590
C9	C13	1.499229
C12	H23	1.091509
C12	H25	1.091329
C12	H24	1.092035
C13	H27	1.087847
C13	H26	1.090813
C13	H28	1.090879
C14	H31	1.089732
C14	C15	1.519654
C14	H30	1.088557
C15	H34	1.091091
C15	H32	1.090356
C15	H33	1.090876

Solvation input


CPCM Dielectric	-0.03032640Eh
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	-670.22812984	Eh
Nuclear Repulsion	1038.04581520	Eh
Electronic Energy	-1708.27394503	Eh
One Electron Energy	-2969.01309741	Eh
Two Electron Energy	1260.73915238	Eh
Potential Energy	-1337.39301526	Eh
Kinetic Energy	667.16488543	Eh
Virial Ratio	2.00459144
Dispersion correction	-0.014259226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24345	-7.71602	-2.47258
y	-14.81651	14.15119	-0.66532
z	-3.97414	3.65270	-0.32144
μ [Debye]			6.55943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22812984	Eh
Final Single Point Energy	-670.24238906
CPCM Dielectric	-0.0303264	Eh
Nuclear Repulsion	1038.0458152	Eh
Dispersion correction	-0.014259226	Eh

Report data

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