ethirimol_CONF28_gas

Title:	ethirimol_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380647
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_CONF28_gas
O	0.601407	2.160560	0.574939
N	-1.274240	0.978890	0.145365
N	-1.336953	-1.343870	0.068583
N	-3.239089	-0.154206	-0.356080
C	2.201532	-0.227996	0.875718
C	3.064140	-0.072976	-0.378020
C	0.733465	-0.217853	0.574988
C	4.556686	-0.090827	-0.076308
C	-0.013534	-1.346796	0.369218
C	0.093438	1.063406	0.448999
C	-1.927293	-0.190075	-0.038085
C	5.413163	0.044069	-1.327274
C	0.597098	-2.713805	0.469557
C	-4.072877	1.021851	-0.385856
C	-5.479097	0.659523	-0.825773
H	2.432669	0.586862	1.565538
H	2.476269	-1.150763	1.392354
H	2.824368	-0.873001	-1.086592
H	2.801199	0.864667	-0.874862
H	4.793143	0.718765	0.620277
H	4.812409	-1.019854	0.443009
H	-1.745706	1.866726	0.052058
H	5.204128	0.978827	-1.849776
H	5.220996	-0.771201	-2.026815
H	6.477255	0.030162	-1.090269
H	0.916124	-2.928313	1.491064
H	1.477545	-2.808421	-0.166541
H	-0.126897	-3.468777	0.174555
H	-3.669800	-1.062045	-0.405862
H	-4.113165	1.504888	0.597901
H	-3.663849	1.755508	-1.088865
H	-5.477711	0.218035	-1.822132
H	-5.941020	-0.047255	-0.135541
H	-6.105947	1.548675	-0.854113

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	1.215582
N2	H22	1.009574
N2	C10	1.403524
N2	C11	1.351522
N3	C9	1.357140
N3	C11	1.300432
N4	C11	1.350265
N4	H29	1.006063
N4	C14	1.441943
C5	C7	1.498587
C5	H17	1.092654
C5	C6	1.529700
C5	H16	1.092369
C6	C8	1.522840
C6	H19	1.093236
C6	H18	1.095265
C7	C9	1.369256
C7	C10	1.437753
C8	H20	1.093884
C8	C12	1.522060
C8	H21	1.094612
C9	C13	1.500551
C12	H25	1.090255
C12	H23	1.091090
C12	H24	1.091307
C13	H28	1.086820
C13	H27	1.090303
C13	H26	1.091452
C14	H31	1.095344
C14	C15	1.517321
C14	H30	1.096689
C15	H32	1.089791
C15	H34	1.088272
C15	H33	1.090563

Total SCF energy

	Value	Units
Total Energy	-670.20320737	Eh
Nuclear Repulsion	1005.60041465	Eh
Electronic Energy	-1675.80362202	Eh
One Electron Energy	-2903.65372211	Eh
Two Electron Energy	1227.85010009	Eh
Potential Energy	-1337.40303275	Eh
Kinetic Energy	667.19982538	Eh
Virial Ratio	2.00450147
Dispersion correction	-0.012474896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.17442	-10.08424	-1.90982
y	-3.63373	3.21271	-0.42102
z	-4.62307	4.28408	-0.33899
μ [Debye]			5.04507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20320737	Eh
Final Single Point Energy	-670.21568227
Nuclear Repulsion	1005.60041465	Eh
Dispersion correction	-0.012474896	Eh

Report data

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