meptyl-dinocap_CONF106_gas

Title:	meptyl-dinocap_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422239
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF106_gas
O	-0.573777	0.770220	1.007373
O	0.450184	3.257071	1.153762
O	1.780969	3.661893	-0.475195
O	5.343679	0.453576	-0.918471
O	4.921702	-1.622135	-0.603933
O	-1.105040	1.679245	-0.976938
N	1.234467	2.923024	0.300956
N	4.618075	-0.455271	-0.604077
C	0.169753	-1.971211	0.971968
C	-0.030104	-2.952773	-0.189900
C	-0.707308	-2.355959	-1.421021
C	-2.165856	-1.946443	-1.224582
C	1.092451	-0.836083	0.580431
C	-3.098675	-3.104325	-0.884519
C	0.708187	-2.687512	2.211494
C	-4.578405	-2.730277	-0.904174
C	0.691394	0.500017	0.603805
C	2.394895	-1.123849	0.193866
C	1.589003	1.506105	0.230636
C	3.259093	-0.116144	-0.185960
C	2.870149	1.208350	-0.182863
C	-4.969498	-1.695732	0.143010
C	-1.425010	1.398317	0.139578
C	-2.724446	1.609890	0.780614
C	-3.732828	2.152598	0.099488
C	-5.089862	2.397564	0.649494
H	-0.803706	-1.557176	1.237275
H	-0.610442	-3.802693	0.179916
H	0.938176	-3.372575	-0.480504
H	-0.656498	-3.089495	-2.230923
H	-0.137222	-1.489631	-1.769722
H	-2.513522	-1.466274	-2.144128
H	-2.240086	-1.177612	-0.451736
H	-2.929309	-3.918908	-1.596243
H	-2.851024	-3.510868	0.101913
H	0.010194	-3.460908	2.533657
H	1.665490	-3.174285	2.016983
H	0.848720	-1.997377	3.043168
H	-4.843661	-2.360859	-1.899379
H	-5.172969	-3.634619	-0.751617
H	2.734301	-2.150243	0.175770
H	3.547234	1.993108	-0.486596
H	-4.704325	-2.032322	1.147422
H	-4.474113	-0.738427	-0.022159
H	-6.044462	-1.512714	0.133500
H	-2.836023	1.309991	1.815239
H	-3.562859	2.438737	-0.933785
H	-5.178747	2.091438	1.690203
H	-5.345827	3.456284	0.577688
H	-5.839356	1.857875	0.066996

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	C17	1.355188
O1	C23	1.368273
O2	N7	1.205805
O3	N7	1.202914
O4	N8	1.204719
O5	N8	1.205720
O6	C23	1.194952
N7	C19	1.462293
N8	C20	1.461732
C9	C13	1.514328
C9	C15	1.529517
C9	C10	1.534061
C9	H27	1.090612
C10	H29	1.094646
C10	H28	1.093581
C10	C11	1.526582
C11	H30	1.093891
C11	C12	1.527630
C11	H31	1.094127
C12	H32	1.094074
C12	C14	1.525282
C12	H33	1.092658
C13	C17	1.395190
C13	C18	1.388741
C14	H34	1.094889
C14	C16	1.526401
C14	H35	1.095288
C15	H38	1.089825
C15	H37	1.091426
C15	H36	1.090470
C16	H40	1.092984
C16	H39	1.094195
C16	C22	1.523099
C17	C19	1.398989
C18	H41	1.081207
C18	C20	1.380788
C19	C21	1.378758
C20	C21	1.380424
C21	H42	1.080066
C22	H43	1.091995
C22	H45	1.090474
C22	H44	1.090468
C23	C24	1.464317
C24	H46	1.082976
C24	C25	1.332403
C25	H47	1.085550
C25	C26	1.484606
C26	H49	1.091587
C26	H48	1.088434
C26	H50	1.091929

Total SCF energy

	Value	Units
Total Energy	-1261.15676645	Eh
Nuclear Repulsion	2490.39489309	Eh
Electronic Energy	-3751.55165954	Eh
One Electron Energy	-6667.81477829	Eh
Two Electron Energy	2916.26311875	Eh
Potential Energy	-2517.19245879	Eh
Kinetic Energy	1256.03569234	Eh
Virial Ratio	2.00407717
Dispersion correction	-0.027883861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.55494	46.08421	-2.47073
y	-29.54727	28.31036	-1.23691
z	1.56632	-0.70896	0.85736
μ [Debye]			7.35346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15676645	Eh
Final Single Point Energy	-1261.18465031
Nuclear Repulsion	2490.39489309	Eh
Dispersion correction	-0.027883861	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License