meptyl-dinocap_CONF1312_gas

Title:	meptyl-dinocap_CONF1312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422203
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_CONF1312_gas
O	-0.423266	1.192352	1.413426
O	0.959034	3.492366	1.435836
O	2.100271	3.789533	-0.351666
O	4.949278	0.111273	-1.548904
O	4.243353	-1.890638	-1.267217
O	-1.199074	2.250882	-0.407352
N	1.554824	3.095226	0.465815
N	4.143242	-0.694069	-1.157560
C	-0.226606	-1.566421	1.065387
C	-1.251074	-1.748267	-0.067523
C	-2.513861	-2.483864	0.364241
C	-3.581387	-2.555863	-0.725703
C	0.852310	-0.610359	0.609267
C	-3.167335	-3.292734	-1.997630
C	0.337029	-2.902570	1.542181
C	-2.732617	-4.736386	-1.773044
C	0.689004	0.768820	0.765374
C	2.000583	-1.069671	-0.016910
C	1.660005	1.648348	0.282026
C	2.945290	-0.179716	-0.495882
C	2.787805	1.183698	-0.365277
C	-2.452074	-5.473204	-3.074822
C	-1.317060	1.989128	0.752766
C	-2.383434	2.410549	1.663408
C	-3.369398	3.193914	1.228606
C	-4.486255	3.695897	2.068474
H	-0.742331	-1.111499	1.914651
H	-0.761448	-2.277308	-0.892148
H	-1.533172	-0.770960	-0.471407
H	-2.938879	-1.973434	1.234635
H	-2.268929	-3.493811	0.702861
H	-3.890451	-1.539656	-0.988838
H	-4.469152	-3.041659	-0.309385
H	-4.013242	-3.281307	-2.691855
H	-2.366675	-2.748119	-2.507984
H	0.720170	-3.508549	0.718894
H	1.142448	-2.764909	2.263962
H	-0.439010	-3.488653	2.031695
H	-1.836666	-4.764842	-1.145561
H	-3.508922	-5.265574	-1.211180
H	2.159149	-2.130821	-0.142534
H	3.525362	1.873727	-0.747710
H	-1.661400	-4.982715	-3.644885
H	-2.137318	-6.501135	-2.894359
H	-3.338863	-5.507032	-3.709633
H	-2.332167	2.081988	2.693997
H	-3.363581	3.500956	0.187422
H	-4.489419	4.787568	2.080805
H	-5.447752	3.389821	1.651694
H	-4.426878	3.341542	3.095951

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	1.367549
O1	C17	1.355174
O2	N7	1.205664
O3	N7	1.203266
O4	N8	1.204749
O5	N8	1.205746
O6	C23	1.195119
N7	C19	1.462292
N8	C20	1.462007
C9	C13	1.512005
C9	C15	1.526536
C9	H27	1.092783
C9	C10	1.538209
C10	H28	1.095274
C10	H29	1.094454
C10	C11	1.523862
C11	C12	1.527342
C11	H30	1.094881
C11	H31	1.093000
C12	H32	1.094275
C12	C14	1.527160
C12	H33	1.094278
C13	C17	1.397560
C13	C18	1.386216
C14	C16	1.524319
C14	H35	1.094588
C14	H34	1.094366
C15	H36	1.091700
C15	H37	1.090238
C15	H38	1.088740
C16	H39	1.094200
C16	H40	1.094706
C16	C22	1.521917
C17	C19	1.396438
C18	H41	1.080261
C18	C20	1.383440
C19	C21	1.380881
C20	C21	1.378679
C21	H42	1.079993
C22	H45	1.091111
C22	H43	1.091200
C22	H44	1.090083
C23	C24	1.464247
C24	H46	1.082910
C24	C25	1.332231
C25	H47	1.085529
C25	C26	1.484835
C26	H49	1.091725
C26	H50	1.088486
C26	H48	1.091745

Total SCF energy

	Value	Units
Total Energy	-1261.15765501	Eh
Nuclear Repulsion	2412.35928977	Eh
Electronic Energy	-3673.51694478	Eh
One Electron Energy	-6511.82894974	Eh
Two Electron Energy	2838.31200496	Eh
Potential Energy	-2517.19038790	Eh
Kinetic Energy	1256.03273289	Eh
Virial Ratio	2.00408025
Dispersion correction	-0.024349334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.63320	43.19168	-2.44152
y	-37.26059	36.39547	-0.86513
z	-2.48783	3.80553	1.31770
μ [Debye]			7.38687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15765501	Eh
Final Single Point Energy	-1261.18200434
Nuclear Repulsion	2412.35928977	Eh
Dispersion correction	-0.024349334	Eh

Report data

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