ethirimol_CONF49_octanol

Title:	ethirimol_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380625
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_CONF49_octanol
O	0.611673	2.473142	0.271299
N	-1.162391	1.096530	0.075407
N	-1.050426	-1.196603	0.442946
N	-3.035166	-0.236021	-0.172163
C	2.409500	0.322784	0.904971
C	3.230937	0.588869	-0.363853
C	0.939405	0.148218	0.650949
C	3.298681	-0.581550	-1.339761
C	0.267777	-1.052016	0.704857
C	0.186228	1.322743	0.330649
C	-1.734930	-0.126522	0.122263
C	4.188594	-1.723546	-0.868521
C	0.964345	-2.327966	1.070390
C	-3.922902	0.859147	-0.504386
C	-5.287049	0.328472	-0.892363
H	2.555735	1.165677	1.586372
H	2.811153	-0.546864	1.428196
H	2.818096	1.463721	-0.870541
H	4.248057	0.867020	-0.068270
H	2.288597	-0.951547	-1.543021
H	3.676708	-0.219026	-2.299705
H	-1.711715	1.915607	-0.152602
H	4.168976	-2.558698	-1.570776
H	3.886521	-2.114754	0.104643
H	5.227143	-1.398770	-0.775791
H	1.470606	-2.252166	2.033733
H	1.720734	-2.595395	0.331410
H	0.248781	-3.145448	1.126786
H	-3.420111	-1.162830	-0.078328
H	-4.024226	1.544337	0.343362
H	-3.511982	1.434153	-1.339404
H	-5.227729	-0.317316	-1.768939
H	-5.742851	-0.235897	-0.077730
H	-5.950192	1.158408	-1.131873

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	1.227984
N2	C10	1.391077
N2	H22	1.012241
N2	C11	1.351241
N3	C11	1.310136
N3	C9	1.351726
N4	C11	1.337644
N4	H29	1.007950
N4	C14	1.448392
C5	C7	1.502059
C5	H16	1.093691
C5	H17	1.091502
C5	C6	1.534755
C6	C8	1.525407
C6	H19	1.095112
C6	H18	1.092033
C7	C9	1.376427
C7	C10	1.431564
C8	H21	1.093536
C8	C12	1.522553
C8	H20	1.094752
C9	C13	1.498956
C12	H24	1.091485
C12	H25	1.092091
C12	H23	1.091341
C13	H26	1.090906
C13	H27	1.090749
C13	H28	1.087883
C14	C15	1.514278
C14	H31	1.093957
C14	H30	1.094728
C15	H34	1.088998
C15	H33	1.090823
C15	H32	1.090388

Solvation input


CPCM Dielectric	-0.02918520Eh
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	-670.22837635	Eh
Nuclear Repulsion	1029.55998923	Eh
Electronic Energy	-1699.78836558	Eh
One Electron Energy	-2951.80711167	Eh
Two Electron Energy	1252.01874609	Eh
Potential Energy	-1337.38740463	Eh
Kinetic Energy	667.15902828	Eh
Virial Ratio	2.00460062
Dispersion correction	-0.013859092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.47832	-7.94829	-2.46997
y	-7.41724	6.48010	-0.93714
z	-4.61313	4.17675	-0.43637
μ [Debye]			6.80586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22837635	Eh
Final Single Point Energy	-670.24223545
CPCM Dielectric	-0.0291852	Eh
Nuclear Repulsion	1029.55998923	Eh
Dispersion correction	-0.013859092	Eh

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