meptyldinocap_CONF362_water

Title:	meptyldinocap_CONF362_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/237696
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF362_water
O	-0.389204	1.030911	1.577223
O	0.583629	3.444888	0.936084
O	1.362837	3.471246	-1.053017
O	4.758650	0.111271	-1.807860
O	4.446411	-1.855446	-1.039663
O	-1.527374	1.472394	-0.302214
N	1.097536	2.911501	-0.017758
N	4.137789	-0.693934	-1.156028
C	0.262682	-1.727671	1.748675
C	-0.220933	-2.863353	0.842200
C	-1.078184	-2.402442	-0.329523
C	-1.592795	-3.575366	-1.155818
C	1.068365	-0.717651	0.964309
C	-2.324101	-3.174883	-2.432580
C	1.075662	-2.260051	2.927120
C	-3.601522	-2.374822	-2.206945
C	0.698444	0.620884	0.873060
C	2.216664	-1.127635	0.298393
C	1.449537	1.504591	0.090920
C	2.943456	-0.234359	-0.464524
C	2.569068	1.088116	-0.595822
C	-4.345975	-2.092008	-3.503131
C	-1.486531	1.482021	0.899500
C	-2.508148	1.932463	1.834599
C	-3.645968	2.474953	1.392510
C	-4.724316	2.986644	2.268148
H	-0.622971	-1.236346	2.153633
H	-0.797045	-3.556826	1.461931
H	0.635504	-3.436291	0.470356
H	-0.501765	-1.733735	-0.978081
H	-1.915951	-1.808976	0.050320
H	-2.252405	-4.193121	-0.536871
H	-0.745330	-4.214550	-1.423311
H	-1.646442	-2.600469	-3.073832
H	-2.571317	-4.081750	-2.993679
H	1.391611	-1.455602	3.591608
H	0.474579	-2.957805	3.511022
H	1.968957	-2.792320	2.595624
H	-4.255054	-2.923324	-1.521166
H	-3.370049	-1.427391	-1.712340
H	2.529146	-2.160501	0.369671
H	3.139083	1.782534	-1.195324
H	-4.636202	-3.017575	-4.004251
H	-5.254763	-1.514859	-3.327777
H	-3.726377	-1.523749	-4.199749
H	-2.306599	1.831642	2.893918
H	-3.809453	2.567428	0.323507
H	-4.503614	2.856165	3.325847
H	-4.893667	4.047682	2.072528
H	-5.664948	2.482081	2.038613

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	C23	1.366358
O1	C17	1.359024
O2	N7	1.207649
O3	N7	1.206425
O4	N8	1.207770
O5	N8	1.207435
O6	C23	1.202446
N7	C19	1.454342
N8	C20	1.454585
C9	C10	1.531455
C9	C15	1.527448
C9	C13	1.511455
C9	H27	1.090767
C10	C11	1.523238
C10	H29	1.095450
C10	H28	1.094018
C11	C12	1.524250
C11	H30	1.095470
C11	H31	1.094685
C12	C14	1.524899
C12	H32	1.095355
C12	H33	1.094671
C13	C17	1.391705
C13	C18	1.389288
C14	C16	1.524078
C14	H34	1.095617
C14	H35	1.094694
C15	H38	1.091410
C15	H37	1.090460
C15	H36	1.090186
C16	C22	1.521280
C16	H39	1.094647
C16	H40	1.093544
C17	C19	1.398864
C18	C20	1.381380
C18	H41	1.081452
C19	C21	1.377830
C20	C21	1.380705
C21	H42	1.080063
C22	H45	1.091832
C22	H43	1.091800
C22	H44	1.090755
C23	C24	1.456369
C24	C25	1.335804
C24	H46	1.083025
C25	C26	1.480339
C25	H47	1.085378
C26	H49	1.092130
C26	H50	1.091814
C26	H48	1.088330

Solvation input


CPCM Dielectric	-0.03324625Eh
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	-1261.16307376	Eh
Nuclear Repulsion	2445.41687058	Eh
Electronic Energy	-3706.57994435	Eh
One Electron Energy	-6578.18420722	Eh
Two Electron Energy	2871.60426288	Eh
Potential Energy	-2517.17628792	Eh
Kinetic Energy	1256.01321416	Eh
Virial Ratio	2.00410016
Dispersion correction	-0.024561407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.62746	39.22700	-2.40045
y	-28.82882	27.54089	-1.28793
z	-0.00050	2.46946	2.46897
μ [Debye]			9.34495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16307376	Eh
CPCM Dielectric	-0.03324625	Eh
Nuclear Repulsion	2445.41687058	Eh
Dispersion correction	-0.024561407	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License