meptyl-dinocap_CONF1150_gas

Title:	meptyl-dinocap_CONF1150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422224
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_CONF1150_gas
O	-0.971211	0.724724	0.746666
O	1.487640	3.688662	-0.440039
O	-0.511311	2.950600	-0.649519
O	4.954856	0.453415	-1.157229
O	4.679333	-1.547534	-0.445852
O	-0.369306	2.124713	2.393157
N	0.664568	2.810753	-0.424397
N	4.297020	-0.424096	-0.658788
C	-0.015851	-1.871345	1.321411
C	-0.019132	-3.192471	0.543404
C	-0.459111	-3.088672	-0.913610
C	-1.854064	-2.507109	-1.110342
C	0.815224	-0.804562	0.645116
C	-2.305943	-2.534428	-2.564754
C	0.477991	-2.074771	2.755332
C	-3.685139	-1.923473	-2.777076
C	0.321262	0.479735	0.417360
C	2.123632	-1.082549	0.274501
C	1.146356	1.457625	-0.146648
C	2.920787	-0.102379	-0.283918
C	2.453181	1.179514	-0.491111
C	-4.129553	-1.953622	-4.232027
C	-1.237870	1.603885	1.759096
C	-2.685483	1.751628	1.925338
C	-3.178676	2.521785	2.893959
C	-4.625306	2.741393	3.147322
H	-1.047275	-1.523256	1.378753
H	-0.686290	-3.879641	1.073135
H	0.971496	-3.656747	0.591995
H	-0.424670	-4.090502	-1.351613
H	0.263502	-2.494728	-1.482184
H	-1.886567	-1.473683	-0.752435
H	-2.571353	-3.063135	-0.495694
H	-1.575135	-1.999544	-3.180900
H	-2.305754	-3.567716	-2.928248
H	0.451705	-1.143765	3.321849
H	-0.147414	-2.801832	3.274694
H	1.503780	-2.446861	2.775698
H	-4.415830	-2.454861	-2.159585
H	-3.680968	-0.890194	-2.417236
H	2.527341	-2.072580	0.434821
H	3.085921	1.945714	-0.914162
H	-4.176376	-2.975788	-4.611157
H	-5.117419	-1.510589	-4.359029
H	-3.437310	-1.400239	-4.868486
H	-3.332472	1.222696	1.236373
H	-2.482906	3.033345	3.551757
H	-4.888640	2.424820	4.158556
H	-4.865825	3.804354	3.084823
H	-5.257423	2.203987	2.442740

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	1.367130
O1	C17	1.356078
O2	N7	1.203502
O3	N7	1.205375
O4	N8	1.204665
O5	N8	1.205661
O6	C23	1.194863
N7	C19	1.462949
N8	C20	1.462206
C9	C15	1.530161
C9	C10	1.533193
C9	C13	1.511981
C9	H27	1.090087
C10	H29	1.095106
C10	C11	1.525531
C10	H28	1.094494
C11	H31	1.094630
C11	H30	1.093936
C11	C12	1.524078
C12	H32	1.094131
C12	C14	1.523238
C12	H33	1.096112
C13	C18	1.388007
C13	C17	1.394737
C14	C16	1.523328
C14	H34	1.095362
C14	H35	1.095359
C15	H36	1.090140
C15	H38	1.091379
C15	H37	1.090636
C16	C22	1.521609
C16	H39	1.094339
C16	H40	1.094152
C17	C19	1.398268
C18	C20	1.381311
C18	H41	1.081131
C19	C21	1.379780
C20	C21	1.380157
C21	H42	1.079997
C22	H44	1.090086
C22	H43	1.091217
C22	H45	1.091106
C23	C24	1.464598
C24	H46	1.083068
C24	C25	1.332144
C25	C26	1.484978
C25	H47	1.085582
C26	H50	1.088491
C26	H49	1.091623
C26	H48	1.091860

Total SCF energy

	Value	Units
Total Energy	-1261.15908643	Eh
Nuclear Repulsion	2445.12623771	Eh
Electronic Energy	-3706.28532414	Eh
One Electron Energy	-6577.33285033	Eh
Two Electron Energy	2871.04752619	Eh
Potential Energy	-2517.20099809	Eh
Kinetic Energy	1256.04191166	Eh
Virial Ratio	2.00407405
Dispersion correction	-0.024667950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.04942	38.63947	-2.40995
y	-28.49305	27.27506	-1.21799
z	-3.78231	4.71753	0.93522
μ [Debye]			7.26349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15908643	Eh
Final Single Point Energy	-1261.18375438
Nuclear Repulsion	2445.12623771	Eh
Dispersion correction	-0.024667950	Eh

Report data

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