meptyl-dinocap_CONF197_gas

Title:	meptyl-dinocap_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422156
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_CONF197_gas
O	-0.572440	0.879337	1.707365
O	0.853154	3.357098	-1.112232
O	0.239376	3.326308	0.939640
O	4.229293	0.099808	-2.187794
O	4.103771	-1.855446	-1.323659
O	-1.886219	1.316014	-0.060605
N	0.682064	2.808465	-0.055296
N	3.735740	-0.714202	-1.449473
C	0.267514	-1.818811	1.918300
C	-0.159219	-3.109793	1.206477
C	-1.362039	-2.990188	0.273539
C	-1.140816	-2.218349	-1.023309
C	0.909698	-0.807406	0.994680
C	-2.354448	-2.282774	-1.944065
C	1.223762	-2.121071	3.075661
C	-2.278895	-1.326840	-3.130459
C	0.464703	0.512604	0.913641
C	2.002846	-1.181259	0.225292
C	1.087781	1.406658	0.037573
C	2.598637	-0.283237	-0.637850
C	2.144303	1.014458	-0.757741
C	-1.103314	-1.585557	-4.063035
C	-1.728378	1.318824	1.124927
C	-2.682295	1.743463	2.151021
C	-3.887295	2.192885	1.802722
C	-4.924434	2.664898	2.754418
H	-0.634118	-1.379044	2.348343
H	-0.408034	-3.833150	1.988367
H	0.687228	-3.547946	0.667316
H	-2.196758	-2.541046	0.823454
H	-1.688743	-4.003739	0.020482
H	-0.258090	-2.616600	-1.534171
H	-0.923482	-1.168727	-0.817104
H	-2.489109	-3.309363	-2.302371
H	-3.251382	-2.046254	-1.362691
H	0.748857	-2.784851	3.798816
H	2.134235	-2.611890	2.727457
H	1.516942	-1.211099	3.599017
H	-3.209838	-1.397531	-3.699324
H	-2.230058	-0.300583	-2.755152
H	2.380585	-2.192415	0.284416
H	2.605202	1.709822	-1.443650
H	-1.136576	-0.925568	-4.930034
H	-0.145633	-1.416979	-3.569320
H	-1.107265	-2.613132	-4.432014
H	-2.371635	1.694963	3.187227
H	-4.139174	2.228098	0.747422
H	-5.843282	2.087362	2.636981
H	-4.602085	2.593849	3.791545
H	-5.185332	3.704101	2.545486

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	1.356524
O1	C23	1.366958
O2	N7	1.203073
O3	N7	1.205832
O4	N8	1.204709
O5	N8	1.205701
O6	C23	1.195997
N7	C19	1.462291
N8	C20	1.462008
C9	C15	1.531423
C9	C10	1.534740
C9	C13	1.512751
C9	H27	1.091454
C10	H29	1.095055
C10	H28	1.093849
C10	C11	1.526910
C11	C12	1.525284
C11	H30	1.095852
C11	H31	1.094559
C12	H33	1.091541
C12	C14	1.524744
C12	H32	1.094892
C13	C18	1.388055
C13	C17	1.395355
C14	H35	1.094727
C14	C16	1.525467
C14	H34	1.095628
C15	H38	1.089911
C15	H37	1.091380
C15	H36	1.090455
C16	C22	1.522703
C16	H39	1.093279
C16	H40	1.093821
C17	C19	1.398232
C18	C20	1.380733
C18	H41	1.081027
C19	C21	1.379342
C20	C21	1.380147
C21	H42	1.080014
C22	H45	1.091820
C22	H43	1.090128
C22	H44	1.090562
C23	C24	1.463948
C24	H46	1.082860
C24	C25	1.332410
C25	H47	1.085514
C25	C26	1.484648
C26	H49	1.088388
C26	H50	1.091633
C26	H48	1.091614

Total SCF energy

	Value	Units
Total Energy	-1261.15596113	Eh
Nuclear Repulsion	2512.51896365	Eh
Electronic Energy	-3773.67492478	Eh
One Electron Energy	-6712.38569245	Eh
Two Electron Energy	2938.71076767	Eh
Potential Energy	-2517.19518030	Eh
Kinetic Energy	1256.03921917	Eh
Virial Ratio	2.00407371
Dispersion correction	-0.026876981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.28800	28.45387	-1.83412
y	-24.82590	24.01495	-0.81095
z	1.65559	0.30833	1.96392
μ [Debye]			7.13454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15596113	Eh
Final Single Point Energy	-1261.18283811
Nuclear Repulsion	2512.51896365	Eh
Dispersion correction	-0.026876981	Eh

Report data

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