meptyldinocap_CONF1810_gas

Title:	meptyldinocap_CONF1810_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/238776
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
meptyldinocap_CONF1810_gas
O	-0.487109	1.343295	0.925106
O	2.394885	3.875135	-0.303693
O	0.848345	3.648090	1.159893
O	4.663354	-1.825071	-0.457918
O	5.425540	0.167347	-0.644578
O	-0.836242	2.241423	-1.100158
N	1.662254	3.212819	0.383391
N	4.546154	-0.625611	-0.422275
C	-0.223302	-1.436104	0.737144
C	-0.903687	-1.703868	-0.615233
C	-2.187405	-2.518214	-0.515197
C	-2.895123	-2.643819	-1.859608
C	0.933037	-0.486849	0.519453
C	-4.209111	-3.417494	-1.805592
C	0.200158	-2.726264	1.435574
C	-4.059313	-4.896373	-1.465697
C	0.742821	0.896118	0.574842
C	2.194691	-0.965076	0.199962
C	1.804672	1.760219	0.296398
C	3.229263	-0.090968	-0.080107
C	3.051054	1.275937	-0.047828
C	-5.381856	-5.647248	-1.523238
C	-1.200940	2.090629	0.027852
C	-2.432866	2.630112	0.602555
C	-2.751621	2.586084	1.895571
C	-3.985995	3.180293	2.471940
H	-0.951570	-0.941761	1.384370
H	-0.193018	-2.216597	-1.273116
H	-1.122778	-0.750440	-1.105227
H	-2.863818	-2.045230	0.206267
H	-1.965765	-3.512516	-0.119765
H	-2.223346	-3.121538	-2.580990
H	-3.088447	-1.640439	-2.250856
H	-4.881295	-2.943735	-1.081461
H	-4.708075	-3.330582	-2.775662
H	-0.675319	-3.287179	1.759451
H	0.773348	-3.385099	0.780801
H	0.801628	-2.524105	2.322094
H	-3.348159	-5.354578	-2.160216
H	-3.625399	-5.013385	-0.469107
H	2.372586	-2.029838	0.157252
H	3.860523	1.953454	-0.276361
H	-5.827012	-5.589608	-2.517889
H	-5.254926	-6.702429	-1.280641
H	-6.103960	-5.232605	-0.817847
H	-3.075795	3.126109	-0.114074
H	-2.078993	2.104883	2.596793
H	-3.731443	3.930993	3.222519
H	-4.612363	3.650242	1.715900
H	-4.576412	2.418121	2.984368

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	1.368622
O1	C17	1.354762
O2	N7	1.203119
O3	N7	1.206177
O4	N8	1.205699
O5	N8	1.204791
O6	C23	1.195052
N7	C19	1.462155
N8	C20	1.461891
C9	C10	1.537382
C9	C15	1.526969
C9	C13	1.511818
C9	H27	1.092543
C10	C11	1.523515
C10	H28	1.095788
C10	H29	1.094130
C11	C12	1.524494
C11	H30	1.096248
C11	H31	1.092761
C12	C14	1.525797
C12	H32	1.095396
C12	H33	1.094176
C13	C17	1.397085
C13	C18	1.386559
C14	C16	1.524812
C14	H34	1.095739
C14	H35	1.094328
C15	H37	1.091484
C15	H38	1.090207
C15	H36	1.089028
C16	C22	1.521921
C16	H39	1.094554
C16	H40	1.093236
C17	C19	1.397043
C18	C20	1.383056
C18	H41	1.080365
C19	C21	1.380757
C20	C21	1.378851
C21	H42	1.080045
C22	H45	1.091302
C22	H43	1.091246
C22	H44	1.090125
C23	C24	1.462521
C24	C25	1.332454
C24	H46	1.083018
C25	C26	1.486259
C25	H47	1.084295
C26	H50	1.091825
C26	H48	1.091657
C26	H49	1.088478

Total SCF energy

	Value	Units
Total Energy	-1261.15705466	Eh
Nuclear Repulsion	2389.91019148	Eh
Electronic Energy	-3651.06724615	Eh
One Electron Energy	-6466.80866835	Eh
Two Electron Energy	2815.74142221	Eh
Potential Energy	-2517.19009840	Eh
Kinetic Energy	1256.03304373	Eh
Virial Ratio	2.00407952
Dispersion correction	-0.023846657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.63271	51.17043	-2.46228
y	-39.60854	38.60697	-1.00157
z	-1.66976	2.99480	1.32504
μ [Debye]			7.54948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15705466	Eh
Nuclear Repulsion	2389.91019148	Eh
Dispersion correction	-0.023846657	Eh

Report data

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