meptyl-dinocap_CONF833_gas

Title:	meptyl-dinocap_CONF833_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422021
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_CONF833_gas
O	-1.044274	1.378057	0.916948
O	1.892272	3.731703	-0.502956
O	-0.233409	3.476275	-0.546085
O	4.397476	-0.196165	-1.678987
O	3.720249	-2.109273	-0.995852
O	0.072077	2.611703	2.423540
N	0.893625	3.064836	-0.426679
N	3.602413	-0.917013	-1.131359
C	-0.699840	-1.407814	1.285316
C	-1.131920	-2.601297	0.427287
C	-1.800533	-2.199653	-0.881421
C	-2.313405	-3.374467	-1.709745
C	0.293128	-0.525692	0.560560
C	-1.212405	-4.280892	-2.251679
C	-0.113602	-1.860466	2.623458
C	-1.718867	-5.421333	-3.131148
C	0.101866	0.849121	0.424339
C	1.448333	-1.086083	0.033389
C	1.070221	1.628185	-0.218106
C	2.393954	-0.296972	-0.591445
C	2.226920	1.067209	-0.717975
C	-2.363672	-4.965488	-4.433308
C	-0.965467	2.316575	1.909455
C	-2.298582	2.838945	2.215542
C	-2.455910	3.777252	3.148148
C	-3.754702	4.393434	3.520006
H	-1.596117	-0.822066	1.495520
H	-1.829517	-3.203616	1.018016
H	-0.272982	-3.252512	0.238279
H	-1.105687	-1.612470	-1.490556
H	-2.636503	-1.530330	-0.655186
H	-2.898026	-2.972902	-2.541311
H	-3.012865	-3.969413	-1.111616
H	-0.496171	-3.677087	-2.820609
H	-0.646944	-4.711866	-1.420791
H	-0.841801	-2.454202	3.177223
H	0.775780	-2.476933	2.482289
H	0.168480	-1.010089	3.244356
H	-0.879589	-6.081703	-3.363470
H	-2.429130	-6.029584	-2.562641
H	1.615808	-2.150683	0.119104
H	2.973300	1.681855	-1.199165
H	-1.682145	-4.338415	-5.011085
H	-2.633321	-5.817307	-5.057789
H	-3.274580	-4.390948	-4.264154
H	-3.138386	2.455956	1.649192
H	-1.576322	4.133094	3.675486
H	-4.589920	3.971799	2.963744
H	-3.948725	4.265708	4.586611
H	-3.728984	5.469702	3.338160

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	1.368246
O1	C17	1.355018
O2	N7	1.203256
O3	N7	1.205714
O4	N8	1.204842
O5	N8	1.205708
O6	C23	1.194940
N7	C19	1.462414
N8	C20	1.461619
C9	C15	1.529442
C9	C13	1.513075
C9	H27	1.091146
C9	C10	1.532093
C10	C11	1.523508
C10	H28	1.094710
C10	H29	1.094340
C11	H31	1.094542
C11	H30	1.094824
C11	C12	1.526220
C12	H32	1.092949
C12	H33	1.095885
C12	C14	1.525615
C13	C17	1.394722
C13	C18	1.387965
C14	C16	1.526622
C14	H35	1.093554
C14	H34	1.096017
C15	H38	1.090058
C15	H37	1.091311
C15	H36	1.090620
C16	C22	1.522888
C16	H40	1.094369
C16	H39	1.092909
C17	C19	1.399067
C18	H41	1.081096
C18	C20	1.381055
C19	C21	1.379317
C20	C21	1.380181
C21	H42	1.080008
C22	H43	1.091570
C22	H44	1.090084
C22	H45	1.090166
C23	C24	1.464157
C24	H46	1.082914
C24	C25	1.332264
C25	H47	1.085534
C25	C26	1.484863
C26	H48	1.088482
C26	H50	1.091825
C26	H49	1.091607

Total SCF energy

	Value	Units
Total Energy	-1261.15746934	Eh
Nuclear Repulsion	2404.25821848	Eh
Electronic Energy	-3665.41568781	Eh
One Electron Energy	-6495.69832805	Eh
Two Electron Energy	2830.28264024	Eh
Potential Energy	-2517.19922542	Eh
Kinetic Energy	1256.04175608	Eh
Virial Ratio	2.00407288
Dispersion correction	-0.023943719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.58263	33.09735	-2.48528
y	-35.97443	35.29833	-0.67609
z	-3.00230	4.12377	1.12147
μ [Debye]			7.14033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15746934	Eh
Final Single Point Energy	-1261.18141306
Nuclear Repulsion	2404.25821848	Eh
Dispersion correction	-0.023943719	Eh

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