meptyl-dinocap_CONF317_gas

Title:	meptyl-dinocap_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422116
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_CONF317_gas
O	-0.353387	1.066336	-1.062284
O	0.616401	3.438570	-0.238911
O	1.731375	3.244231	1.579862
O	4.962345	-1.826962	0.303761
O	5.300341	0.017193	1.338515
O	-1.141191	1.256225	1.032107
N	1.301906	2.822632	0.538249
N	4.636196	-0.721270	0.656615
C	0.451159	-1.555586	-1.855476
C	-0.891143	-1.959193	-1.231920
C	-0.785667	-2.461613	0.203098
C	-2.107465	-2.977026	0.766676
C	1.284396	-0.622172	-1.000454
C	-3.168929	-1.893742	0.937628
C	0.281797	-1.034334	-3.283379
C	-4.431348	-2.371228	1.650204
C	0.861715	0.655297	-0.625039
C	2.535729	-1.045050	-0.576326
C	1.682849	1.460403	0.167315
C	3.329551	-0.236157	0.216841
C	2.914178	1.018437	0.608659
C	-5.211064	-3.434355	0.887802
C	-1.322711	1.362612	-0.144950
C	-2.552877	1.767384	-0.827806
C	-3.659704	2.018686	-0.129644
C	-4.956047	2.437927	-0.719792
H	1.040155	-2.476115	-1.926455
H	-1.305342	-2.756679	-1.857851
H	-1.607476	-1.138998	-1.302845
H	-0.406228	-1.669596	0.855722
H	-0.042935	-3.265469	0.243344
H	-1.916152	-3.437015	1.741164
H	-2.483170	-3.779094	0.123684
H	-2.734626	-1.063136	1.502133
H	-3.448643	-1.481030	-0.037523
H	-0.332837	-0.136787	-3.325363
H	1.245080	-0.804121	-3.738797
H	-0.200560	-1.794161	-3.899414
H	-4.165328	-2.752033	2.640972
H	-5.081603	-1.510179	1.826777
H	2.886182	-2.027685	-0.859912
H	3.530705	1.644525	1.236779
H	-6.134548	-3.694676	1.405487
H	-5.481615	-3.084661	-0.110469
H	-4.639188	-4.354914	0.768201
H	-2.530945	1.855654	-1.907058
H	-3.623099	1.917566	0.950511
H	-4.914475	2.514150	-1.804767
H	-5.744582	1.731981	-0.452230
H	-5.260144	3.406475	-0.318120

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	1.355216
O1	C23	1.367066
O2	N7	1.205518
O3	N7	1.202974
O4	N8	1.205584
O5	N8	1.204742
O6	C23	1.195714
N7	C19	1.462319
N8	C20	1.461526
C9	C10	1.534111
C9	C13	1.515456
C9	H27	1.095138
C9	C15	1.529475
C10	C11	1.524083
C10	H28	1.095141
C10	H29	1.091276
C11	H31	1.095196
C11	H30	1.094159
C11	C12	1.526572
C12	C14	1.526249
C12	H33	1.094489
C12	H32	1.094448
C13	C17	1.396969
C13	C18	1.387280
C14	H35	1.095213
C14	C16	1.526257
C14	H34	1.094162
C15	H38	1.090644
C15	H37	1.090100
C15	H36	1.088636
C16	H39	1.094258
C16	H40	1.093350
C16	C22	1.522975
C17	C19	1.396525
C18	H41	1.081115
C18	C20	1.383320
C19	C21	1.380684
C20	C21	1.378427
C21	H42	1.080105
C22	H44	1.091801
C22	H45	1.090310
C22	H43	1.090224
C23	C24	1.464050
C24	H46	1.083078
C24	C25	1.332535
C25	H47	1.085495
C25	C26	1.484770
C26	H50	1.091742
C26	H48	1.088443
C26	H49	1.091667

Total SCF energy

	Value	Units
Total Energy	-1261.15652107	Eh
Nuclear Repulsion	2481.83104141	Eh
Electronic Energy	-3742.98756249	Eh
One Electron Energy	-6650.77523733	Eh
Two Electron Energy	2907.78767484	Eh
Potential Energy	-2517.19124254	Eh
Kinetic Energy	1256.03472147	Eh
Virial Ratio	2.00407775
Dispersion correction	-0.027419680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.98048	48.67546	-2.30502
y	-26.89565	26.15453	-0.74111
z	-7.44623	5.98141	-1.46481
μ [Debye]			7.19291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15652107	Eh
Final Single Point Energy	-1261.18394075
Nuclear Repulsion	2481.83104141	Eh
Dispersion correction	-0.027419680	Eh

Report data

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