meptyl-dinocap_CONF14_gas

Title:	meptyl-dinocap_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422188
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_CONF14_gas
O	-0.727591	0.991406	1.800113
O	0.209472	3.401798	1.064958
O	0.722126	3.467556	-1.013512
O	3.810383	0.023421	-2.360155
O	3.484032	-1.974026	-1.660249
O	-2.103236	1.576538	0.125424
N	0.563319	2.892201	0.031178
N	3.253222	-0.789509	-1.668065
C	-0.083532	-1.764790	1.866713
C	-0.595862	-3.018199	1.144440
C	-1.813892	-2.818303	0.241504
C	-1.610442	-2.025970	-1.049258
C	0.583538	-0.767796	0.945078
C	-0.638809	-2.657980	-2.037598
C	0.889242	-2.139424	2.988646
C	-0.387153	-1.780954	-3.257296
C	0.232718	0.582779	0.934243
C	1.607403	-1.187361	0.107387
C	0.870404	1.462740	0.054208
C	2.212341	-0.304539	-0.764939
C	1.848823	1.025796	-0.814588
C	0.583107	-2.405510	-4.248984
C	-1.881477	1.528117	1.299173
C	-2.746755	1.976765	2.391555
C	-3.934882	2.519141	2.127974
C	-4.883437	3.022982	3.153101
H	-0.949092	-1.288373	2.330769
H	-0.874755	-3.735134	1.921955
H	0.216240	-3.502918	0.594233
H	-2.604072	-2.339591	0.829200
H	-2.200245	-3.808673	-0.018555
H	-1.298004	-1.002647	-0.830712
H	-2.584456	-1.922327	-1.536642
H	0.322506	-2.868379	-1.558199
H	-1.024668	-3.632544	-2.356972
H	1.764765	-2.663482	2.601141
H	1.240582	-1.257340	3.523873
H	0.404523	-2.798001	3.710037
H	-1.337623	-1.566620	-3.754922
H	-0.002822	-0.810513	-2.925955
H	1.921928	-2.221404	0.120904
H	2.317956	1.711015	-1.505185
H	0.200013	-3.351263	-4.635978
H	0.760813	-1.749921	-5.101518
H	1.549400	-2.611094	-3.785479
H	-2.384303	1.868628	3.406285
H	-4.241613	2.610347	1.090629
H	-5.844118	2.510860	3.070571
H	-4.508971	2.893252	4.166837
H	-5.085483	4.083967	2.993661

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	1.367645
O1	C17	1.356061
O2	N7	1.205652
O3	N7	1.203175
O4	N8	1.204272
O5	N8	1.206820
O6	C23	1.195495
N7	C19	1.462255
N8	C20	1.460913
C9	H27	1.091566
C9	C10	1.534664
C9	C15	1.531461
C9	C13	1.512743
C10	H28	1.093758
C10	C11	1.529330
C10	H29	1.094162
C11	H31	1.094409
C11	H30	1.094959
C11	C12	1.528152
C12	H33	1.094070
C12	C14	1.523261
C12	H32	1.092048
C13	C18	1.387826
C13	C17	1.395437
C14	H35	1.095747
C14	C16	1.523210
C14	H34	1.094631
C15	H37	1.089945
C15	H36	1.091484
C15	H38	1.090450
C16	H40	1.095104
C16	H39	1.094058
C16	C22	1.521486
C17	C19	1.398369
C18	C20	1.380680
C18	H41	1.080904
C19	C21	1.379504
C20	C21	1.380001
C21	H42	1.080063
C22	H44	1.090042
C22	H43	1.091318
C22	H45	1.091249
C23	C24	1.463998
C24	H46	1.082932
C24	C25	1.332401
C25	H47	1.085581
C25	C26	1.484755
C26	H49	1.088446
C26	H50	1.091757
C26	H48	1.091782

Total SCF energy

	Value	Units
Total Energy	-1261.15566149	Eh
Nuclear Repulsion	2536.33499374	Eh
Electronic Energy	-3797.49065523	Eh
One Electron Energy	-6759.99256704	Eh
Two Electron Energy	2962.50191181	Eh
Potential Energy	-2517.19550850	Eh
Kinetic Energy	1256.03984701	Eh
Virial Ratio	2.00407297
Dispersion correction	-0.028887066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.53334	20.77605	-1.75728
y	-26.65262	25.84870	-0.80392
z	1.68257	0.32219	2.00476
μ [Debye]			7.07762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15566149	Eh
Final Single Point Energy	-1261.18454856
Nuclear Repulsion	2536.33499374	Eh
Dispersion correction	-0.028887066	Eh

Report data

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