ethirimol_CONF33_gas

Title:	ethirimol_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380646
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_CONF33_gas
O	0.577114	2.238055	-0.614290
N	-1.283667	1.005337	-0.272223
N	-1.256820	-1.297820	0.043480
N	-3.244400	-0.174559	0.122994
C	2.301077	-0.081200	-0.481433
C	3.000602	0.250048	0.839307
C	0.809170	-0.117713	-0.346783
C	4.521957	0.298076	0.737265
C	0.091647	-1.259077	-0.106571
C	0.104957	1.133238	-0.429432
C	-1.903682	-0.172870	-0.040016
C	5.165281	-1.047928	0.429864
C	0.767001	-2.594508	0.004251
C	-4.123056	0.950492	-0.080205
C	-5.558269	0.558871	0.216303
H	2.661501	-1.035918	-0.869262
H	2.577392	0.672660	-1.222774
H	2.632413	1.216830	1.189681
H	2.710060	-0.482749	1.600119
H	4.810131	1.027359	-0.025819
H	4.924603	0.677013	1.680329
H	-1.800013	1.871314	-0.325659
H	4.885514	-1.795854	1.174567
H	6.253295	-0.977257	0.430075
H	4.869175	-1.431502	-0.546993
H	0.047891	-3.352936	0.302467
H	1.577554	-2.576313	0.733317
H	1.203091	-2.895285	-0.950129
H	-3.640558	-1.094425	0.218709
H	-3.840096	1.774097	0.584348
H	-4.054287	1.326909	-1.108182
H	-5.896028	-0.240582	-0.444147
H	-5.670004	0.224749	1.247557
H	-6.219686	1.410114	0.066649

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	1.215617
N2	C10	1.403335
N2	H22	1.009646
N2	C11	1.351485
N3	C9	1.357343
N3	C11	1.300352
N4	H29	1.006109
N4	C11	1.350592
N4	C14	1.441897
C5	C7	1.498416
C5	H17	1.092814
C5	C6	1.530822
C5	H16	1.091697
C6	C8	1.525530
C6	H18	1.092242
C6	H19	1.095555
C7	C9	1.369399
C7	C10	1.437924
C8	H21	1.093200
C8	H20	1.094164
C8	C12	1.523183
C9	C13	1.500587
C12	H24	1.090307
C12	H25	1.090439
C12	H23	1.091900
C13	H28	1.091550
C13	H27	1.090351
C13	H26	1.086860
C14	C15	1.516944
C14	H30	1.095455
C14	H31	1.096885
C15	H34	1.088340
C15	H33	1.089774
C15	H32	1.090596

Total SCF energy

	Value	Units
Total Energy	-670.20209825	Eh
Nuclear Repulsion	1011.16544635	Eh
Electronic Energy	-1681.36754460	Eh
One Electron Energy	-2914.77891005	Eh
Two Electron Energy	1233.41136545	Eh
Potential Energy	-1337.39950151	Eh
Kinetic Energy	667.19740326	Eh
Virial Ratio	2.00450346
Dispersion correction	-0.012938503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.64195	-9.54132	-1.89938
y	-5.17403	4.71674	-0.45729
z	3.37703	-3.18807	0.18896
μ [Debye]			4.98896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20209825	Eh
Final Single Point Energy	-670.21503675
Nuclear Repulsion	1011.16544635	Eh
Dispersion correction	-0.012938503	Eh

Report data

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