meptyl-dinocap_CONF1200_gas

Title:	meptyl-dinocap_CONF1200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422217
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_CONF1200_gas
O	-0.618963	1.063678	0.376153
O	0.192804	3.297700	-0.898528
O	2.164923	3.887396	-0.306485
O	4.942652	-1.596822	-0.285756
O	5.461978	0.413708	-0.807580
O	-0.138633	2.495735	2.038058
N	1.300721	3.069239	-0.480384
N	4.679004	-0.432970	-0.459596
C	0.009239	-1.611842	0.814841
C	-0.748917	-2.107984	-0.427030
C	-1.932706	-3.014084	-0.112848
C	-2.747077	-3.360653	-1.353510
C	1.045399	-0.593240	0.394753
C	-3.932499	-4.267958	-1.047522
C	0.608162	-2.761052	1.621469
C	-4.729783	-4.696420	-2.276252
C	0.683537	0.741890	0.190249
C	2.361405	-0.959635	0.159838
C	1.643031	1.674247	-0.208642
C	3.296366	-0.017616	-0.231006
C	2.959352	1.307402	-0.407121
C	-5.416713	-3.548201	-3.003973
C	-0.951571	2.003728	1.314673
C	-2.394007	2.253548	1.282674
C	-2.942778	3.140082	2.112111
C	-4.386888	3.483642	2.149866
H	-0.711957	-1.106465	1.463055
H	-0.047129	-2.631361	-1.085686
H	-1.108834	-1.246097	-0.995763
H	-2.581564	-2.522002	0.620410
H	-1.588962	-3.939526	0.358189
H	-2.098663	-3.847670	-2.090288
H	-3.092682	-2.434312	-1.822069
H	-3.569087	-5.162211	-0.531709
H	-4.600614	-3.764883	-0.339757
H	-0.180834	-3.354848	2.079417
H	1.198034	-3.440356	1.003280
H	1.246169	-2.396403	2.426955
H	-4.069220	-5.225927	-2.969528
H	-5.484473	-5.424479	-1.968192
H	2.669628	-1.985645	0.297943
H	3.696383	2.040619	-0.699664
H	-4.701497	-2.844519	-3.430520
H	-6.033493	-3.915037	-3.824563
H	-6.067669	-2.987798	-2.330208
H	-2.988782	1.711823	0.557456
H	-2.296343	3.661826	2.811010
H	-4.795148	3.315413	3.147834
H	-4.530141	4.543948	1.933387
H	-4.971180	2.906270	1.435768

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	1.369358
O1	C17	1.354479
O2	N7	1.206034
O3	N7	1.202691
O4	N8	1.205936
O5	N8	1.204577
O6	C23	1.194247
N7	C19	1.461856
N8	C20	1.461663
C9	C15	1.526447
C9	H27	1.093486
C9	C10	1.537271
C9	C13	1.512498
C10	H28	1.095563
C10	H29	1.093548
C10	C11	1.523510
C11	C12	1.523992
C11	H31	1.093837
C11	H30	1.095823
C12	C14	1.523829
C12	H32	1.095659
C12	H33	1.094120
C13	C18	1.386110
C13	C17	1.398334
C14	H34	1.094450
C14	H35	1.095625
C14	C16	1.526112
C15	H38	1.090335
C15	H37	1.091586
C15	H36	1.088497
C16	H39	1.094236
C16	H40	1.092945
C16	C22	1.523108
C17	C19	1.396077
C18	H41	1.080172
C18	C20	1.383586
C19	C21	1.380822
C20	C21	1.378502
C21	H42	1.080002
C22	H45	1.091675
C22	H44	1.090117
C22	H43	1.090250
C23	C24	1.464259
C24	H46	1.083127
C24	C25	1.332313
C25	C26	1.484895
C25	H47	1.085613
C26	H50	1.088435
C26	H49	1.091620
C26	H48	1.091292

Total SCF energy

	Value	Units
Total Energy	-1261.15840371	Eh
Nuclear Repulsion	2368.54525390	Eh
Electronic Energy	-3629.70365761	Eh
One Electron Energy	-6424.16687823	Eh
Two Electron Energy	2794.46322062	Eh
Potential Energy	-2517.19616322	Eh
Kinetic Energy	1256.03775952	Eh
Virial Ratio	2.00407682
Dispersion correction	-0.022885119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.46026	50.75720	-2.70307
y	-37.50357	36.39113	-1.11245
z	-3.48788	4.02052	0.53263
μ [Debye]			7.55209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15840371	Eh
Final Single Point Energy	-1261.18128883
Nuclear Repulsion	2368.5452539	Eh
Dispersion correction	-0.022885119	Eh

Report data

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