meptyl-dinocap_CONF429_gas

Title:	meptyl-dinocap_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422094
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_CONF429_gas
O	-0.890388	0.796127	0.735995
O	1.506212	3.595467	-0.872729
O	-0.484422	2.814570	-0.994094
O	4.941809	0.264655	-1.393651
O	4.678856	-1.655365	-0.482752
O	-0.245377	2.488504	2.062714
N	0.693396	2.716506	-0.755086
N	4.298838	-0.551334	-0.783789
C	0.067218	-1.756325	1.500695
C	-0.319668	-2.941765	0.608243
C	-1.175821	-2.559770	-0.591627
C	-1.597346	-3.767347	-1.420301
C	0.885405	-0.746989	0.726176
C	-2.384620	-3.413035	-2.678358
C	0.804816	-2.219600	2.756741
C	-3.733790	-2.753236	-2.414292
C	0.385365	0.509191	0.381654
C	2.169688	-1.079976	0.318533
C	1.187987	1.408398	-0.328033
C	2.946475	-0.174183	-0.377100
C	2.476597	1.083178	-0.697795
C	-4.515791	-2.487671	-3.692619
C	-1.129616	1.855496	1.568411
C	-2.571881	2.036741	1.745608
C	-3.038834	3.009441	2.526909
C	-4.478095	3.292489	2.758170
H	-0.858660	-1.278754	1.824727
H	-0.861957	-3.665992	1.224504
H	0.585263	-3.459148	0.269279
H	-0.628843	-1.861717	-1.233897
H	-2.058198	-2.017164	-0.240043
H	-2.190488	-4.447356	-0.799110
H	-0.702890	-4.328374	-1.708495
H	-1.778739	-2.756466	-3.312261
H	-2.546177	-4.324318	-3.262252
H	0.161095	-2.869228	3.350269
H	1.705297	-2.789056	2.521242
H	1.097572	-1.376930	3.382694
H	-4.323300	-3.392269	-1.749088
H	-3.592305	-1.810155	-1.879792
H	2.571828	-2.054694	0.556656
H	3.091119	1.792993	-1.231593
H	-4.712003	-3.412510	-4.237382
H	-5.477419	-2.018287	-3.484485
H	-3.965200	-1.824664	-4.361860
H	-3.237749	1.370418	1.211189
H	-2.325664	3.654598	3.030482
H	-4.710917	3.252417	3.823546
H	-4.723198	4.303361	2.427162
H	-5.129017	2.593996	2.235802

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	1.368360
O1	C17	1.354782
O2	N7	1.202947
O3	N7	1.205818
O4	N8	1.204650
O5	N8	1.205787
O6	C23	1.194535
N7	C19	1.462238
N8	C20	1.461686
C9	H27	1.091018
C9	C13	1.512636
C9	C10	1.533434
C9	C15	1.528505
C10	H29	1.096121
C10	C11	1.522697
C10	H28	1.094696
C11	H31	1.093902
C11	C12	1.524016
C11	H30	1.094977
C12	H32	1.095494
C12	C14	1.525793
C12	H33	1.094467
C13	C17	1.395250
C13	C18	1.387961
C14	C16	1.524902
C14	H35	1.094290
C14	H34	1.095449
C15	H38	1.089778
C15	H37	1.091149
C15	H36	1.090261
C16	H39	1.094706
C16	C22	1.521897
C16	H40	1.093211
C17	C19	1.398725
C18	H41	1.080969
C18	C20	1.381218
C19	C21	1.379495
C20	C21	1.380068
C21	H42	1.080007
C22	H44	1.090124
C22	H43	1.091143
C22	H45	1.091152
C23	C24	1.464369
C24	H46	1.083037
C24	C25	1.332149
C25	C26	1.484948
C25	H47	1.085553
C26	H50	1.088329
C26	H49	1.091560
C26	H48	1.091255

Total SCF energy

	Value	Units
Total Energy	-1261.15884394	Eh
Nuclear Repulsion	2420.83248640	Eh
Electronic Energy	-3681.99133035	Eh
One Electron Energy	-6528.78813708	Eh
Two Electron Energy	2846.79680674	Eh
Potential Energy	-2517.20308812	Eh
Kinetic Energy	1256.04424418	Eh
Virial Ratio	2.00407199
Dispersion correction	-0.023723528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.22066	39.82094	-2.39972
y	-30.66255	29.59619	-1.06636
z	-1.19118	2.30877	1.11759
μ [Debye]			7.25406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15884394	Eh
Final Single Point Energy	-1261.18256747
Nuclear Repulsion	2420.8324864	Eh
Dispersion correction	-0.023723528	Eh

Report data

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