meptyl-dinocap_CONF769_gas

Title:	meptyl-dinocap_CONF769_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422039
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_CONF769_gas
O	-0.881707	1.150306	0.447353
O	2.092764	3.756906	-0.268822
O	0.069059	3.321851	-0.818639
O	4.462508	-1.912128	-0.315543
O	5.116882	0.058607	-0.838616
O	-0.254113	2.481286	2.142578
N	1.165894	3.006919	-0.429276
N	4.281029	-0.731652	-0.480493
C	-0.400931	-1.605582	0.894733
C	-0.686510	-2.668099	-0.173481
C	-1.192965	-2.096275	-1.490928
C	-1.423971	-3.149991	-2.571631
C	0.657442	-0.630467	0.429846
C	-2.430154	-4.244551	-2.223357
C	-0.000039	-2.243934	2.224988
C	-3.824299	-3.731793	-1.882603
C	0.388095	0.725079	0.240358
C	1.942348	-1.089651	0.174810
C	1.408985	1.587979	-0.171987
C	2.935922	-0.218670	-0.227226
C	2.690550	1.129413	-0.394163
C	-4.825551	-4.857867	-1.668723
C	-1.116630	2.088923	1.415082
C	-2.528139	2.478043	1.404787
C	-2.982268	3.388720	2.264395
C	-4.385518	3.870541	2.325476
H	-1.329780	-1.057905	1.060301
H	-1.425579	-3.359607	0.241682
H	0.212778	-3.269298	-0.351839
H	-0.472417	-1.369132	-1.875979
H	-2.112184	-1.530481	-1.310869
H	-0.465868	-3.616615	-2.820517
H	-1.754851	-2.644105	-3.483520
H	-2.502887	-4.927059	-3.075649
H	-2.056381	-4.855346	-1.395135
H	0.195989	-1.489914	2.987082
H	-0.799480	-2.889197	2.590160
H	0.895638	-2.859531	2.128476
H	-3.785969	-3.110354	-0.983063
H	-4.175427	-3.075847	-2.685421
H	2.172696	-2.138497	0.301024
H	3.473221	1.809026	-0.697583
H	-4.514633	-5.515181	-0.854850
H	-5.815461	-4.474394	-1.421098
H	-4.925472	-5.473274	-2.564164
H	-3.177250	2.018844	0.669544
H	-2.283920	3.823907	2.972454
H	-4.424096	4.947719	2.152718
H	-5.025842	3.382911	1.592898
H	-4.805969	3.702983	3.318698

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	1.355014
O1	C23	1.368463
O2	N7	1.203044
O3	N7	1.205750
O4	N8	1.205681
O5	N8	1.204745
O6	C23	1.194627
N7	C19	1.462423
N8	C20	1.461714
C9	C15	1.528982
C9	C10	1.533486
C9	C13	1.512324
C9	H27	1.090928
C10	H29	1.096344
C10	H28	1.093968
C10	C11	1.522874
C11	H31	1.094307
C11	C12	1.526958
C11	H30	1.093705
C12	H33	1.094049
C12	C14	1.527010
C12	H32	1.094369
C13	C17	1.394976
C13	C18	1.388120
C14	H34	1.094308
C14	C16	1.524032
C14	H35	1.094865
C15	H36	1.089844
C15	H38	1.091106
C15	H37	1.090331
C16	C22	1.521937
C16	H40	1.094565
C16	H39	1.093996
C17	C19	1.398871
C18	H41	1.081235
C18	C20	1.381097
C19	C21	1.379150
C20	C21	1.380363
C21	H42	1.080052
C22	H44	1.090088
C22	H43	1.091385
C22	H45	1.091112
C23	C24	1.464199
C24	H46	1.082955
C24	C25	1.332100
C25	C26	1.484922
C25	H47	1.085553
C26	H49	1.088333
C26	H48	1.091625
C26	H50	1.091487

Total SCF energy

	Value	Units
Total Energy	-1261.15773080	Eh
Nuclear Repulsion	2410.04861752	Eh
Electronic Energy	-3671.20634832	Eh
One Electron Energy	-6507.18069541	Eh
Two Electron Energy	2835.97434709	Eh
Potential Energy	-2517.20099494	Eh
Kinetic Energy	1256.04326414	Eh
Virial Ratio	2.00407189
Dispersion correction	-0.024112553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.14099	43.47543	-2.66556
y	-35.47650	34.62816	-0.84835
z	-3.04874	3.57348	0.52474
μ [Debye]			7.23419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1577308	Eh
Final Single Point Energy	-1261.18184335
Nuclear Repulsion	2410.04861752	Eh
Dispersion correction	-0.024112553	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License