meptyl-dinocap_CONF220_gas

Title:	meptyl-dinocap_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422143
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_CONF220_gas
O	-0.379701	1.175622	1.697702
O	0.889452	3.511428	1.251609
O	1.615094	3.645320	-0.759132
O	4.445955	-0.025551	-2.058028
O	3.939148	-2.006789	-1.423325
O	-1.460856	2.039843	-0.071019
N	1.292271	3.029462	0.222560
N	3.781215	-0.811593	-1.432096
C	0.006941	-1.631943	1.676124
C	-0.860335	-2.468458	0.726481
C	-1.877125	-1.650090	-0.059418
C	-2.795307	-2.489793	-0.942813
C	0.865025	-0.655810	0.901382
C	-2.086127	-3.194300	-2.093855
C	0.862353	-2.524397	2.575146
C	-3.046010	-3.921150	-3.027380
C	0.636283	0.720630	0.925061
C	1.911459	-1.135571	0.125502
C	1.450708	1.576734	0.176587
C	2.692969	-0.273117	-0.618357
C	2.472180	1.089339	-0.611521
C	-2.337691	-4.621913	-4.177522
C	-1.400621	1.871663	1.110553
C	-2.353206	2.319397	2.128374
C	-3.439219	3.007384	1.777727
C	-4.458314	3.523813	2.726123
H	-0.664908	-1.067945	2.325200
H	-1.388659	-3.219747	1.322702
H	-0.211388	-3.028724	0.045741
H	-1.367294	-0.908307	-0.681885
H	-2.490278	-1.081285	0.647018
H	-3.571060	-1.837478	-1.354418
H	-3.320348	-3.229699	-0.328724
H	-1.509880	-2.459116	-2.666557
H	-1.356387	-3.913354	-1.708071
H	0.222252	-3.155337	3.191969
H	1.510355	-3.188992	2.001523
H	1.493498	-1.936382	3.241267
H	-3.626100	-4.650828	-2.454239
H	-3.772652	-3.206999	-3.426134
H	2.111703	-2.197553	0.092382
H	3.082832	1.760152	-1.197838
H	-3.044072	-5.132030	-4.832615
H	-1.777065	-3.912063	-4.787744
H	-1.630366	-5.368395	-3.812494
H	-2.137639	2.088598	3.164465
H	-3.598543	3.218882	0.724740
H	-4.234839	3.265529	3.759699
H	-4.529824	4.610664	2.651081
H	-5.446692	3.132776	2.477401

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	1.355070
O1	C23	1.368026
O2	N7	1.205610
O3	N7	1.203002
O4	N8	1.204795
O5	N8	1.205617
O6	C23	1.195000
N7	C19	1.462065
N8	C20	1.461645
C9	C15	1.528543
C9	H27	1.091226
C9	C10	1.534193
C9	C13	1.513066
C10	H29	1.094732
C10	H28	1.095007
C10	C11	1.523557
C11	H30	1.094365
C11	H31	1.094782
C11	C12	1.525957
C12	H32	1.093950
C12	C14	1.524521
C12	H33	1.095552
C13	C17	1.395518
C13	C18	1.388231
C14	H34	1.095693
C14	C16	1.523534
C14	H35	1.094709
C15	H38	1.089873
C15	H37	1.091163
C15	H36	1.090085
C16	C22	1.521713
C16	H40	1.094086
C16	H39	1.094269
C17	C19	1.398719
C18	H41	1.081203
C18	C20	1.381272
C19	C21	1.379157
C20	C21	1.380247
C21	H42	1.080117
C22	H44	1.091128
C22	H45	1.091233
C22	H43	1.090110
C23	C24	1.464187
C24	H46	1.083154
C24	C25	1.332555
C25	H47	1.085770
C25	C26	1.484826
C26	H48	1.088545
C26	H49	1.091783
C26	H50	1.091633

Total SCF energy

	Value	Units
Total Energy	-1261.15916033	Eh
Nuclear Repulsion	2432.14927691	Eh
Electronic Energy	-3693.30843724	Eh
One Electron Energy	-6551.54828672	Eh
Two Electron Energy	2858.23984948	Eh
Potential Energy	-2517.19630592	Eh
Kinetic Energy	1256.03714559	Eh
Virial Ratio	2.00407792
Dispersion correction	-0.024532705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.10532	36.99816	-2.10715
y	-33.29032	32.50865	-0.78167
z	-1.50209	3.24593	1.74384
μ [Debye]			7.23054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15916033	Eh
Final Single Point Energy	-1261.18369304
Nuclear Repulsion	2432.14927691	Eh
Dispersion correction	-0.024532705	Eh

Report data

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