meptyl-dinocap_CONF35_gas

Title:	meptyl-dinocap_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422108
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_CONF35_gas
O	-0.495077	0.758906	1.428999
O	0.445921	3.276752	1.109426
O	1.343917	3.526568	-0.819629
O	4.882991	0.371537	-1.696919
O	4.643086	-1.662532	-1.071851
O	-1.445974	1.505184	-0.463765
N	1.023655	2.866952	0.133710
N	4.288787	-0.511614	-1.132821
C	0.384685	-1.930919	1.573509
C	0.069146	-3.125714	0.665360
C	-0.852888	-2.817815	-0.510538
C	-2.271517	-2.439681	-0.093672
C	1.127424	-0.837105	0.836081
C	-3.268756	-2.384452	-1.247249
C	1.192574	-2.369358	2.796745
C	-2.937543	-1.359366	-2.325932
C	0.671762	0.481244	0.796247
C	2.329008	-1.135622	0.207285
C	1.418143	1.459105	0.130857
C	3.036829	-0.159356	-0.465450
C	2.592338	1.146421	-0.520777
C	-4.031480	-1.250562	-3.378343
C	-1.532140	1.281000	0.707485
C	-2.700705	1.470723	1.568836
C	-3.845835	1.921390	1.057645
C	-5.089851	2.149324	1.835293
H	-0.560522	-1.528370	1.937885
H	-0.390740	-3.902458	1.284762
H	1.001853	-3.563165	0.294920
H	-0.899117	-3.704653	-1.150135
H	-0.415027	-2.028004	-1.127720
H	-2.271509	-1.473435	0.420081
H	-2.628146	-3.167420	0.643153
H	-3.348844	-3.377513	-1.703181
H	-4.260538	-2.163313	-0.839951
H	0.640090	-3.114834	3.369629
H	2.146567	-2.816591	2.511717
H	1.404247	-1.529306	3.458081
H	-2.771439	-0.381904	-1.865466
H	-1.995626	-1.621791	-2.814587
H	2.709980	-2.147220	0.232920
H	3.147807	1.907385	-1.048859
H	-4.978497	-0.937627	-2.934803
H	-3.773473	-0.523641	-4.148416
H	-4.204156	-2.207634	-3.873788
H	-2.602604	1.236079	2.621524
H	-3.884457	2.144654	-0.004032
H	-4.976935	1.892673	2.887022
H	-5.393393	3.195801	1.766688
H	-5.912576	1.562521	1.422159

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	1.356092
O1	C23	1.366991
O2	N7	1.205709
O3	N7	1.202712
O4	N8	1.204674
O5	N8	1.205760
O6	C23	1.195621
N7	C19	1.462075
N8	C20	1.461803
C9	H27	1.090060
C9	C13	1.513899
C9	C15	1.530104
C9	C10	1.533569
C10	H28	1.094753
C10	H29	1.094775
C10	C11	1.525675
C11	H30	1.094396
C11	C12	1.526195
C11	H31	1.093818
C12	H32	1.094337
C12	H33	1.095308
C12	C14	1.525869
C13	C17	1.395442
C13	C18	1.388633
C14	C16	1.524487
C14	H34	1.095654
C14	H35	1.094726
C15	H38	1.089889
C15	H37	1.091495
C15	H36	1.090490
C16	H40	1.093096
C16	C22	1.521876
C16	H39	1.093184
C17	C19	1.398585
C18	H41	1.081262
C18	C20	1.380825
C19	C21	1.378815
C20	C21	1.380466
C21	H42	1.080038
C22	H43	1.091557
C22	H45	1.091453
C22	H44	1.089951
C23	C24	1.464058
C24	H46	1.082974
C24	C25	1.332569
C25	H47	1.085586
C25	C26	1.484677
C26	H50	1.091739
C26	H48	1.088464
C26	H49	1.091769

Total SCF energy

	Value	Units
Total Energy	-1261.15777044	Eh
Nuclear Repulsion	2491.74682883	Eh
Electronic Energy	-3752.90459927	Eh
One Electron Energy	-6670.64604298	Eh
Two Electron Energy	2917.74144372	Eh
Potential Energy	-2517.19205386	Eh
Kinetic Energy	1256.03428342	Eh
Virial Ratio	2.00407910
Dispersion correction	-0.026712069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.25716	40.13220	-2.12496
y	-26.99670	25.84653	-1.15017
z	0.80823	0.71044	1.51867
μ [Debye]			7.25402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15777044	Eh
Final Single Point Energy	-1261.18448251
Nuclear Repulsion	2491.74682883	Eh
Dispersion correction	-0.026712069	Eh

Report data

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