ethirimol_CONF17_water

Title:	ethirimol_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380619
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_CONF17_water
O	0.489677	2.037475	-0.924615
N	-1.386251	0.836215	-0.561251
N	-1.388892	-1.459199	-0.181104
N	-3.373214	-0.316886	-0.232698
C	2.183483	-0.295437	-0.698063
C	2.877814	0.010425	0.629929
C	0.688254	-0.307236	-0.587673
C	4.396264	0.003933	0.518772
C	-0.044998	-1.439666	-0.318646
C	-0.008650	0.931518	-0.707614
C	-2.032801	-0.324214	-0.310943
C	5.083056	0.298600	1.843348
C	0.629517	-2.766653	-0.157980
C	-4.191868	0.864685	-0.033065
C	-4.120588	1.435604	1.373226
H	2.540471	-1.256336	-1.075689
H	2.489630	0.447503	-1.438690
H	2.541224	0.984744	0.997275
H	2.565929	-0.723298	1.380455
H	4.726594	-0.969502	0.143340
H	4.708548	0.739627	-0.228536
H	-1.904984	1.700865	-0.652322
H	6.169160	0.289308	1.743553
H	4.816624	-0.441033	2.600704
H	4.796869	1.279162	2.228139
H	-0.088013	-3.532155	0.126348
H	1.410160	-2.730512	0.602720
H	1.107604	-3.079757	-1.087869
H	-3.765726	-1.190223	0.083792
H	-3.931114	1.623256	-0.773263
H	-5.214670	0.574786	-0.264241
H	-4.780040	2.299483	1.456976
H	-4.438960	0.697800	2.109741
H	-3.113693	1.762195	1.635328

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	1.232299
N2	C10	1.388629
N2	H22	1.012422
N2	C11	1.351768
N3	C11	1.311361
N3	C9	1.351055
N4	C11	1.342715
N4	H29	1.008439
N4	C14	1.451261
C5	H16	1.092414
C5	C7	1.499345
C5	C6	1.529448
C5	H17	1.092801
C6	C8	1.522527
C6	H18	1.094319
C6	H19	1.094948
C7	C9	1.375657
C7	C10	1.426384
C8	H21	1.094183
C8	C12	1.520859
C8	H20	1.094369
C9	C13	1.497224
C12	H23	1.090719
C12	H25	1.091544
C12	H24	1.091619
C13	H28	1.091465
C13	H27	1.090584
C13	H26	1.087053
C14	C15	1.519435
C14	H30	1.091474
C14	H31	1.087937
C15	H34	1.090503
C15	H32	1.090036
C15	H33	1.090032

Solvation input


CPCM Dielectric	-0.03663577Eh
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	-670.22423349	Eh
Nuclear Repulsion	1016.50941692	Eh
Electronic Energy	-1686.73365041	Eh
One Electron Energy	-2925.76099649	Eh
Two Electron Energy	1239.02734608	Eh
Potential Energy	-1337.39810508	Eh
Kinetic Energy	667.17387158	Eh
Virial Ratio	2.00457206
Dispersion correction	-0.013055929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.12135	-12.61343	-2.49209
y	-1.30404	0.45697	-0.84707
z	8.98906	-8.32045	0.66861
μ [Debye]			6.90277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22423349	Eh
Final Single Point Energy	-670.23728942
CPCM Dielectric	-0.03663577	Eh
Nuclear Repulsion	1016.50941692	Eh
Dispersion correction	-0.013055929	Eh

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