ethirimol_CONF28_water

Title:	ethirimol_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380615
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_water
O	0.564910	2.173781	0.632430
N	-1.287906	0.973614	0.162818
N	-1.321205	-1.353855	0.055328
N	-3.227392	-0.161913	-0.379413
C	2.194221	-0.204999	0.890510
C	3.051302	-0.075429	-0.369668
C	0.724263	-0.197567	0.594917
C	4.545521	-0.103583	-0.079676
C	-0.008948	-1.341460	0.368509
C	0.061233	1.058615	0.479557
C	-1.933426	-0.195814	-0.045964
C	5.389468	0.016552	-1.339113
C	0.634602	-2.689811	0.464635
C	-4.064661	1.023300	-0.390848
C	-5.465376	0.664411	-0.838207
H	2.437543	0.612717	1.573010
H	2.467622	-1.122741	1.416352
H	2.801730	-0.886602	-1.061547
H	2.795025	0.855253	-0.885205
H	4.797502	0.707205	0.610490
H	4.795655	-1.033878	0.439593
H	-1.782915	1.851973	0.070645
H	5.187901	0.952000	-1.864425
H	5.182043	-0.800227	-2.033055
H	6.455913	-0.009094	-1.111651
H	0.990886	-2.884299	1.477730
H	1.499342	-2.768448	-0.195394
H	-0.069480	-3.473793	0.198113
H	-3.676940	-1.061776	-0.442932
H	-4.101152	1.478072	0.603628
H	-3.647123	1.767340	-1.073733
H	-5.466911	0.248958	-1.845764
H	-5.923279	-0.061013	-0.164923
H	-6.090123	1.555918	-0.841379

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	1.233149
N2	C10	1.388425
N2	H22	1.012445
N2	C11	1.351979
N3	C11	1.313824
N3	C9	1.349168
N4	C11	1.336670
N4	H29	1.007909
N4	C14	1.451165
C5	C7	1.499402
C5	H17	1.092478
C5	C6	1.529518
C5	H16	1.092553
C6	C8	1.522359
C6	H19	1.094361
C6	H18	1.094981
C7	C9	1.377443
C7	C10	1.425100
C8	H20	1.094167
C8	C12	1.520809
C8	H21	1.094375
C9	C13	1.497146
C12	H25	1.090734
C12	H23	1.091625
C12	H24	1.091654
C13	H27	1.090687
C13	H26	1.091387
C13	H28	1.086919
C14	C15	1.513583
C14	H31	1.092825
C14	H30	1.094135
C15	H34	1.088625
C15	H32	1.089851
C15	H33	1.090517

Solvation input


CPCM Dielectric	-0.03666865Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-670.22500283	Eh
Nuclear Repulsion	1006.55835570	Eh
Electronic Energy	-1676.78335853	Eh
One Electron Energy	-2905.85858270	Eh
Two Electron Energy	1229.07522417	Eh
Potential Energy	-1337.39645803	Eh
Kinetic Energy	667.17145520	Eh
Virial Ratio	2.00457686
Dispersion correction	-0.012484117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.29896	-10.93162	-2.63266
y	-3.66416	2.78879	-0.87537
z	-4.76221	4.22312	-0.53909
μ [Debye]			7.18381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22500283	Eh
Final Single Point Energy	-670.23748695
CPCM Dielectric	-0.03666865	Eh
Nuclear Repulsion	1006.5583557	Eh
Dispersion correction	-0.012484117	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License