ethirimol_CONF13_gas

Title:	ethirimol_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380656
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_CONF13_gas
O	0.605719	1.891584	-1.134752
N	-1.153535	0.870455	-0.165683
N	-1.194263	-1.385602	0.375521
N	-3.000927	-0.083832	0.883974
C	2.163931	-0.553399	-1.212470
C	3.252510	-0.582113	-0.136159
C	0.766875	-0.444330	-0.671179
C	3.274259	0.649528	0.759291
C	0.064289	-1.487476	-0.129379
C	0.140991	0.854450	-0.704248
C	-1.763570	-0.219478	0.351265
C	4.427180	0.623286	1.752386
C	0.631057	-2.869584	-0.024138
C	-3.888194	1.038542	0.693287
C	-4.477871	1.150214	-0.707817
H	2.257740	-1.446480	-1.835780
H	2.346988	0.293290	-1.875945
H	3.136277	-1.476767	0.484985
H	4.224218	-0.685320	-0.630638
H	3.333469	1.548996	0.141473
H	2.328916	0.722229	1.303688
H	-1.599439	1.775948	-0.163842
H	4.426256	1.506840	2.391270
H	5.391148	0.589362	1.241368
H	4.372549	-0.251964	2.402638
H	-0.140623	-3.604348	-0.248328
H	0.963525	-3.057691	0.998544
H	1.478636	-3.034648	-0.684030
H	-3.398777	-0.963481	1.167274
H	-4.689341	0.933995	1.424717
H	-3.377163	1.965468	0.970916
H	-5.050893	0.258512	-0.960660
H	-5.146669	2.008660	-0.772714
H	-3.706003	1.272800	-1.467809

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	1.215299
N2	H22	1.009332
N2	C11	1.351788
N2	C10	1.402179
N3	C11	1.297900
N3	C9	1.359873
N4	C11	1.353969
N4	H29	1.006144
N4	C14	1.443374
C5	H16	1.093119
C5	C7	1.502218
C5	C6	1.531102
C5	H17	1.091142
C6	H19	1.095161
C6	H18	1.095324
C6	C8	1.522906
C7	C9	1.369426
C7	C10	1.442100
C8	H20	1.092816
C8	H21	1.093310
C8	C12	1.521891
C9	C13	1.497506
C12	H25	1.091730
C12	H24	1.091570
C12	H23	1.090340
C13	H27	1.091695
C13	H28	1.086781
C13	H26	1.088866
C14	H31	1.094268
C14	H30	1.089842
C14	C15	1.524232
C15	H34	1.090135
C15	H33	1.090152
C15	H32	1.089686

Total SCF energy

	Value	Units
Total Energy	-670.20144772	Eh
Nuclear Repulsion	1033.68661553	Eh
Electronic Energy	-1703.88806325	Eh
One Electron Energy	-2959.86723324	Eh
Two Electron Energy	1255.97916999	Eh
Potential Energy	-1337.39985065	Eh
Kinetic Energy	667.19840292	Eh
Virial Ratio	2.00450098
Dispersion correction	-0.013856823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.93332	-8.71114	-1.77781
y	-1.35710	1.04605	-0.31105
z	3.57342	-3.01695	0.55647
μ [Debye]			4.80059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20144772	Eh
Final Single Point Energy	-670.21530455
Nuclear Repulsion	1033.68661553	Eh
Dispersion correction	-0.013856823	Eh

Report data

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