meptyl-dinocap_CONF762_gas

Title:	meptyl-dinocap_CONF762_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422041
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_CONF762_gas
O	-0.333018	1.224406	-0.886844
O	0.764372	3.532293	-0.058800
O	1.965301	3.256622	1.693187
O	4.916790	-1.911667	0.166553
O	5.381038	-0.101380	1.212187
O	-1.023402	1.372713	1.245292
N	1.463975	2.873310	0.668981
N	4.653669	-0.800634	0.554051
C	0.324225	-1.413899	-1.771134
C	-1.058561	-1.701831	-1.172427
C	-1.042373	-2.170239	0.278369
C	-2.434141	-2.270714	0.895649
C	1.228034	-0.538408	-0.926018
C	-3.362233	-3.273846	0.221530
C	0.214421	-0.881198	-3.201374
C	-4.719478	-3.375966	0.906567
C	0.879953	0.749944	-0.512620
C	2.479732	-1.020049	-0.570496
C	1.770908	1.505148	0.253171
C	3.345935	-0.257453	0.192185
C	3.003114	1.005787	0.624634
C	-5.653980	-4.367712	0.229502
C	-1.247977	1.532425	0.082112
C	-2.485023	2.021028	-0.530445
C	-3.541048	2.313357	0.227500
C	-4.839585	2.817287	-0.286435
H	0.837159	-2.379704	-1.830549
H	-1.512317	-2.473331	-1.801073
H	-1.712352	-0.832560	-1.276333
H	-0.451509	-1.481937	0.887926
H	-0.535825	-3.139387	0.343315
H	-2.898802	-1.278422	0.883263
H	-2.330197	-2.535572	1.951878
H	-3.517187	-3.001222	-0.827461
H	-2.885689	-4.260736	0.209296
H	-0.342882	-1.585375	-3.820413
H	-0.304251	0.075643	-3.240243
H	1.197427	-0.749680	-3.653634
H	-4.577301	-3.661156	1.953199
H	-5.187648	-2.386969	0.926600
H	2.773948	-2.011528	-0.885712
H	3.675860	1.594500	1.230722
H	-5.228833	-5.372646	0.223557
H	-6.617080	-4.422163	0.737308
H	-5.845256	-4.087888	-0.807875
H	-2.509382	2.137336	-1.606758
H	-3.456612	2.183389	1.301829
H	-5.069130	3.790734	0.151056
H	-4.848149	2.917280	-1.370023
H	-5.651922	2.149332	0.005921

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	1.355159
O1	C23	1.367809
O2	N7	1.205557
O3	N7	1.203019
O4	N8	1.205729
O5	N8	1.204643
O6	C23	1.195378
N7	C19	1.462523
N8	C20	1.461561
C9	H27	1.095176
C9	C15	1.530168
C9	C13	1.515776
C9	C10	1.534096
C10	C11	1.524624
C10	H29	1.092644
C10	H28	1.093756
C11	H30	1.092904
C11	H31	1.095471
C11	C12	1.525827
C12	H32	1.095768
C12	H33	1.093880
C12	C14	1.523832
C13	C18	1.387488
C13	C17	1.397107
C14	H35	1.095991
C14	H34	1.094859
C14	C16	1.523751
C15	H36	1.090716
C15	H38	1.090017
C15	H37	1.089071
C16	C22	1.521602
C16	H39	1.094069
C16	H40	1.094395
C17	C19	1.396628
C18	C20	1.383309
C18	H41	1.081182
C19	C21	1.380463
C20	C21	1.378519
C21	H42	1.080052
C22	H44	1.090135
C22	H45	1.091347
C22	H43	1.091182
C23	C24	1.464323
C24	H46	1.082853
C24	C25	1.332338
C25	H47	1.085451
C25	C26	1.484679
C26	H50	1.091571
C26	H49	1.088226
C26	H48	1.091645

Total SCF energy

	Value	Units
Total Energy	-1261.15671705	Eh
Nuclear Repulsion	2449.46424223	Eh
Electronic Energy	-3710.62095929	Eh
One Electron Energy	-6586.02291519	Eh
Two Electron Energy	2875.40195590	Eh
Potential Energy	-2517.19439462	Eh
Kinetic Energy	1256.03767757	Eh
Virial Ratio	2.00407555
Dispersion correction	-0.025951623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.83360	51.42645	-2.40715
y	-29.02969	28.42123	-0.60845
z	-9.61397	8.22674	-1.38724
μ [Debye]			7.22917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15671705	Eh
Final Single Point Energy	-1261.18266868
Nuclear Repulsion	2449.46424223	Eh
Dispersion correction	-0.025951623	Eh

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