ethirimol_CONF27_octanol

Title:	ethirimol_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380630
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_CONF27_octanol
O	0.581064	2.111600	0.093624
N	-1.338316	0.929185	0.187315
N	-1.415692	-1.362874	0.566931
N	-3.364896	-0.198228	0.278520
C	2.207595	-0.236275	0.543921
C	2.830861	-0.388787	-0.846152
C	0.708086	-0.226707	0.505419
C	4.352631	-0.495085	-0.836214
C	-0.065860	-1.354255	0.642636
C	0.048694	1.017122	0.253637
C	-2.024122	-0.225514	0.341576
C	5.061176	0.750199	-0.321991
C	0.558948	-2.693333	0.890306
C	-4.168300	0.891637	-0.238546
C	-4.142809	1.010565	-1.754564
H	2.558943	0.689696	1.003879
H	2.563950	-1.044708	1.187393
H	2.416916	-1.281859	-1.324232
H	2.527425	0.458137	-1.469399
H	4.651942	-1.360642	-0.236325
H	4.693941	-0.702873	-1.854171
H	-1.826794	1.801298	0.028934
H	4.849279	0.942384	0.730739
H	4.761143	1.637007	-0.884432
H	6.143942	0.653558	-0.417647
H	1.072216	-2.720479	1.853522
H	1.299997	-2.938457	0.128199
H	-0.198868	-3.473480	0.890796
H	-3.793793	-1.110020	0.307107
H	-5.186997	0.715431	0.102837
H	-3.864570	1.831584	0.227548
H	-3.142109	1.220465	-2.134435
H	-4.495223	0.091318	-2.223452
H	-4.794765	1.822846	-2.077570

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	1.227560
N2	H22	1.012065
N2	C10	1.391376
N2	C11	1.351834
N3	C9	1.351981
N3	C11	1.309412
N4	C11	1.342533
N4	H29	1.008035
N4	C14	1.449352
C5	H16	1.091984
C5	C7	1.500034
C5	H17	1.092982
C5	C6	1.531020
C6	C8	1.525510
C6	H18	1.094298
C6	H19	1.094436
C7	C9	1.374476
C7	C10	1.430141
C8	H20	1.094825
C8	H21	1.093574
C8	C12	1.522233
C9	C13	1.498284
C12	H23	1.090906
C12	H24	1.092148
C12	H25	1.091271
C13	H28	1.087619
C13	H27	1.090893
C13	H26	1.091772
C14	H30	1.088731
C14	C15	1.520889
C14	H31	1.092244
C15	H32	1.090761
C15	H34	1.090495
C15	H33	1.090443

Solvation input


CPCM Dielectric	-0.02980455Eh
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	-670.22895644	Eh
Nuclear Repulsion	1021.18879588	Eh
Electronic Energy	-1691.41775232	Eh
One Electron Energy	-2935.16995948	Eh
Two Electron Energy	1243.75220716	Eh
Potential Energy	-1337.39249482	Eh
Kinetic Energy	667.16353838	Eh
Virial Ratio	2.00459470
Dispersion correction	-0.013379291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.71774	-12.15429	-2.43655
y	-2.46020	1.65198	-0.80823
z	-5.76467	5.45828	-0.30639
μ [Debye]			6.57136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22895644	Eh
Final Single Point Energy	-670.24233573
CPCM Dielectric	-0.02980455	Eh
Nuclear Repulsion	1021.18879588	Eh
Dispersion correction	-0.013379291	Eh

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