ethirimol_CONF19_water

Title:	ethirimol_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380617
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_CONF19_water
O	0.612046	2.151002	0.987177
N	-1.217608	0.921310	0.513005
N	-1.207271	-1.400193	0.390372
N	-3.170603	-0.258278	0.088603
C	2.311086	-0.166157	1.138983
C	3.144742	0.321020	-0.050928
C	0.835192	-0.212888	0.868166
C	3.090888	-0.592362	-1.267699
C	0.116867	-1.368612	0.662405
C	0.134616	1.029409	0.804659
C	-1.846902	-0.258478	0.318453
C	3.870704	-0.032987	-2.448127
C	0.771759	-2.714029	0.733803
C	-3.937895	0.892058	-0.353062
C	-3.686569	1.283712	-1.799247
H	2.500896	0.494629	1.988806
H	2.669079	-1.150854	1.444741
H	2.818297	1.324726	-0.335821
H	4.184845	0.422657	0.274020
H	3.487026	-1.577353	-1.001847
H	2.050280	-0.750916	-1.565675
H	-1.733251	1.791135	0.464745
H	4.923663	0.111069	-2.198490
H	3.473259	0.934721	-2.760563
H	3.826370	-0.699316	-3.310583
H	1.592299	-2.800508	0.021179
H	0.052152	-3.500344	0.520027
H	1.190427	-2.899358	1.724246
H	-3.532864	-1.161420	-0.176262
H	-4.986241	0.636103	-0.214956
H	-3.755916	1.735840	0.314997
H	-2.649550	1.571891	-1.974220
H	-3.926629	0.460695	-2.472531
H	-4.315482	2.132141	-2.069191

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	1.232568
N2	H22	1.012330
N2	C10	1.387536
N2	C11	1.351207
N3	C11	1.310654
N3	C9	1.352162
N4	C14	1.451578
N4	C11	1.343509
N4	H29	1.008490
C5	C6	1.532388
C5	H16	1.093099
C5	H17	1.091456
C5	C7	1.501262
C6	H18	1.093232
C6	H19	1.094411
C6	C8	1.522399
C7	C9	1.376236
C7	C10	1.427635
C8	H20	1.094445
C8	H21	1.093981
C8	C12	1.521323
C9	C13	1.498041
C12	H23	1.091693
C12	H24	1.091805
C12	H25	1.090775
C13	H26	1.090228
C13	H28	1.091149
C13	H27	1.087118
C14	C15	1.519213
C14	H31	1.091507
C14	H30	1.087941
C15	H32	1.090445
C15	H34	1.090061
C15	H33	1.090090

Solvation input


CPCM Dielectric	-0.03608071Eh
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	-670.22281589	Eh
Nuclear Repulsion	1036.23254246	Eh
Electronic Energy	-1706.45535835	Eh
One Electron Energy	-2965.19004414	Eh
Two Electron Energy	1258.73468579	Eh
Potential Energy	-1337.39533987	Eh
Kinetic Energy	667.17252399	Eh
Virial Ratio	2.00457197
Dispersion correction	-0.013910920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.61174	-10.01435	-2.40262
y	-2.65523	1.75022	-0.90501
z	-10.73875	9.83501	-0.90374
μ [Debye]			6.91835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22281589	Eh
Final Single Point Energy	-670.23672681
CPCM Dielectric	-0.03608071	Eh
Nuclear Repulsion	1036.23254246	Eh
Dispersion correction	-0.013910920	Eh

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