meptyl-dinocap_CONF587_gas

Title:	meptyl-dinocap_CONF587_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422067
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_CONF587_gas
O	-0.268243	1.086938	1.224781
O	0.916170	3.490052	1.392859
O	2.240151	3.874909	-0.245780
O	5.495344	0.434292	-1.047150
O	4.923267	-1.617149	-0.824574
O	-0.892789	2.080220	-0.689071
N	1.654838	3.140436	0.506252
N	4.714638	-0.432187	-0.745253
C	0.186807	-1.646906	0.936887
C	-0.696633	-1.886964	-0.298929
C	-1.938189	-2.723485	-0.016155
C	-2.846372	-2.858284	-1.232164
C	1.235454	-0.609379	0.604289
C	-4.092036	-3.689518	-0.954213
C	0.790833	-2.944986	1.465855
C	-5.011497	-3.825542	-2.161176
C	0.945912	0.752892	0.723958
C	2.484767	-0.976232	0.128858
C	1.896191	1.706438	0.353452
C	3.407793	-0.014179	-0.240643
C	3.128278	1.332417	-0.145702
C	-6.253760	-4.653715	-1.866716
C	-1.135196	1.805440	0.448513
C	-2.343513	2.127123	1.210604
C	-3.337667	2.807168	0.641015
C	-4.596195	3.199886	1.324208
H	-0.447880	-1.240355	1.728286
H	-0.092001	-2.367541	-1.076091
H	-1.007243	-0.926773	-0.720927
H	-2.500785	-2.267514	0.806243
H	-1.654391	-3.722753	0.327017
H	-2.284838	-3.307350	-2.058211
H	-3.142297	-1.861889	-1.577038
H	-3.795419	-4.687039	-0.612006
H	-4.649183	-3.241976	-0.123787
H	0.009731	-3.589657	1.865636
H	1.302515	-3.512950	0.686605
H	1.501255	-2.759380	2.271824
H	-5.307872	-2.830002	-2.505000
H	-4.457673	-4.276519	-2.989974
H	2.741389	-2.021361	0.035607
H	3.850511	2.078275	-0.443235
H	-5.990753	-5.665924	-1.555229
H	-6.844971	-4.208695	-1.064675
H	-6.897927	-4.736852	-2.742139
H	-2.392986	1.809474	2.244760
H	-3.229016	3.108608	-0.396191
H	-4.705363	4.286311	1.321873
H	-5.462324	2.801958	0.791721
H	-4.635707	2.853521	2.355395

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	1.355206
O1	C23	1.367642
O2	N7	1.205792
O3	N7	1.203160
O4	N8	1.204753
O5	N8	1.205800
O6	C23	1.195141
N7	C19	1.462173
N8	C20	1.461919
C9	C15	1.526324
C9	H27	1.092897
C9	C10	1.537965
C9	C13	1.512198
C10	H29	1.093859
C10	H28	1.095680
C10	C11	1.523545
C11	H30	1.095793
C11	C12	1.523695
C11	H31	1.094004
C12	C14	1.523117
C12	H32	1.095141
C12	H33	1.095131
C13	C18	1.386145
C13	C17	1.397833
C14	H34	1.095507
C14	H35	1.095588
C14	C16	1.523375
C15	H37	1.091619
C15	H38	1.090291
C15	H36	1.088828
C16	H39	1.094145
C16	H40	1.094078
C16	C22	1.521773
C17	C19	1.396265
C18	H41	1.080206
C18	C20	1.383493
C19	C21	1.380972
C20	C21	1.378573
C21	H42	1.080023
C22	H45	1.090059
C22	H43	1.091221
C22	H44	1.091258
C23	C24	1.464340
C24	H46	1.082971
C24	C25	1.332379
C25	H47	1.085572
C25	C26	1.484881
C26	H48	1.091899
C26	H50	1.088520
C26	H49	1.091819

Total SCF energy

	Value	Units
Total Energy	-1261.15975516	Eh
Nuclear Repulsion	2377.07608994	Eh
Electronic Energy	-3638.23584510	Eh
One Electron Energy	-6441.24216082	Eh
Two Electron Energy	2803.00631572	Eh
Potential Energy	-2517.19382159	Eh
Kinetic Energy	1256.03406643	Eh
Virial Ratio	2.00408085
Dispersion correction	-0.023197431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.71504	54.19684	-2.51820
y	-37.74171	36.68258	-1.05912
z	-3.29895	4.30109	1.00214
μ [Debye]			7.39631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15975516	Eh
Final Single Point Energy	-1261.18295259
Nuclear Repulsion	2377.07608994	Eh
Dispersion correction	-0.023197431	Eh

Report data

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