ethirimol_CONF15_water

Title:	ethirimol_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380620
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_CONF15_water
O	0.405537	2.125431	0.623518
N	-1.362784	0.921120	-0.095540
N	-1.336519	-1.395011	-0.311452
N	-3.209654	-0.223273	-0.913674
C	2.050840	-0.233732	0.936248
C	3.031165	-0.042997	-0.222156
C	0.619538	-0.238202	0.489326
C	4.487426	-0.061328	0.221053
C	-0.061554	-1.379658	0.135769
C	-0.055386	1.012566	0.363719
C	-1.959334	-0.246771	-0.422461
C	5.455181	0.120822	-0.937902
C	0.591419	-2.723217	0.236122
C	-4.139918	0.881376	-0.767757
C	-4.678969	1.053069	0.642161
H	2.205005	0.562614	1.668697
H	2.286692	-1.164819	1.456819
H	2.869761	-0.828624	-0.967890
H	2.813377	0.904011	-0.725707
H	4.651629	0.725352	0.963726
H	4.699149	-1.007223	0.728906
H	-1.860939	1.796768	-0.197525
H	5.291550	1.073078	-1.446131
H	5.337322	-0.670726	-1.680503
H	6.492732	0.102743	-0.601831
H	-0.067937	-3.501172	-0.140961
H	0.840444	-2.964436	1.271047
H	1.522377	-2.760893	-0.330800
H	-3.621280	-1.139492	-1.004470
H	-3.676323	1.803976	-1.120855
H	-4.958988	0.688341	-1.457232
H	-5.194069	0.151628	0.974509
H	-3.889584	1.276120	1.360855
H	-5.392656	1.876575	0.669694

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	1.232239
N2	C10	1.388730
N2	H22	1.012580
N2	C11	1.351562
N3	C9	1.351214
N3	C11	1.310983
N4	C14	1.451528
N4	C11	1.343556
N4	H29	1.008532
C5	H17	1.092494
C5	C7	1.499461
C5	C6	1.529483
C5	H16	1.092893
C6	C8	1.522323
C6	H19	1.094449
C6	H18	1.095162
C7	C9	1.375431
C7	C10	1.426787
C8	H20	1.094254
C8	C12	1.520824
C8	H21	1.094285
C9	C13	1.497196
C12	H25	1.090772
C12	H23	1.091725
C12	H24	1.091740
C13	H28	1.090643
C13	H27	1.091453
C13	H26	1.087270
C14	H30	1.091233
C14	C15	1.519185
C14	H31	1.087894
C15	H33	1.090597
C15	H34	1.090078
C15	H32	1.090128

Solvation input


CPCM Dielectric	-0.03647513Eh
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	-670.22408345	Eh
Nuclear Repulsion	1015.41788520	Eh
Electronic Energy	-1685.64196865	Eh
One Electron Energy	-2923.58269101	Eh
Two Electron Energy	1237.94072236	Eh
Potential Energy	-1337.39750064	Eh
Kinetic Energy	667.17341720	Eh
Virial Ratio	2.00457252
Dispersion correction	-0.013060958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.82733	-12.28764	-2.46031
y	-2.75785	1.83474	-0.92312
z	-0.45567	-0.16911	-0.62477
μ [Debye]			6.86549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22408345	Eh
Final Single Point Energy	-670.2371444
CPCM Dielectric	-0.03647513	Eh
Nuclear Repulsion	1015.4178852	Eh
Dispersion correction	-0.013060958	Eh

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