meptyl-dinocap_CONF223_gas

Title:	meptyl-dinocap_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422141
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_CONF223_gas
O	-0.370076	1.167044	1.695869
O	0.895269	3.508881	1.256386
O	1.615799	3.648641	-0.756116
O	4.459117	-0.011475	-2.062408
O	3.958526	-1.995462	-1.430680
O	-1.446887	2.037467	-0.073213
N	1.298924	3.030254	0.225949
N	3.796308	-0.800673	-1.438369
C	0.032087	-1.636255	1.679122
C	-0.855787	-2.457623	0.735359
C	-1.884923	-1.627684	-0.022139
C	-2.819181	-2.454639	-0.900586
C	0.884710	-0.657365	0.901527
C	-2.134384	-3.122814	-2.087139
C	0.894294	-2.544569	2.555546
C	-3.109428	-3.853106	-3.002062
C	0.649920	0.718174	0.924735
C	1.931239	-1.132736	0.123125
C	1.460865	1.577982	0.177142
C	2.708244	-0.266771	-0.621263
C	2.483229	1.094869	-0.612471
C	-2.426931	-4.506203	-4.194835
C	-1.395995	1.853839	1.106647
C	-2.368262	2.269544	2.119516
C	-3.469584	2.929361	1.763776
C	-4.514067	3.405873	2.705322
H	-0.625276	-1.074561	2.344931
H	-1.375867	-3.214247	1.332347
H	-0.220785	-3.011854	0.036542
H	-1.385009	-0.878574	-0.643986
H	-2.485234	-1.068067	0.702734
H	-3.612063	-1.800478	-1.275181
H	-3.320149	-3.214568	-0.290636
H	-1.593871	-2.364647	-2.664617
H	-1.376687	-3.832346	-1.739137
H	1.524151	-3.212645	1.965884
H	1.543712	-1.968432	3.214401
H	0.258385	-3.172785	3.179848
H	-3.647897	-4.611826	-2.425934
H	-3.869163	-3.149555	-3.355692
H	2.135396	-2.193769	0.088673
H	3.090872	1.768276	-1.198841
H	-1.911371	-3.766140	-4.808927
H	-1.684725	-5.239588	-3.875236
H	-3.143778	-5.021658	-4.834165
H	-2.157531	2.033962	3.155215
H	-3.624099	3.145182	0.711301
H	-5.486487	2.983897	2.444087
H	-4.292349	3.147718	3.739164
H	-4.620397	4.490212	2.636520

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	1.355184
O1	C23	1.367984
O2	N7	1.205745
O3	N7	1.203023
O4	N8	1.204813
O5	N8	1.205775
O6	C23	1.195148
N7	C19	1.462088
N8	C20	1.461710
C9	C15	1.528579
C9	H27	1.091296
C9	C10	1.534162
C9	C13	1.513224
C10	H29	1.094872
C10	H28	1.095152
C10	C11	1.523720
C11	H31	1.094982
C11	H30	1.094428
C11	C12	1.525897
C12	H33	1.095673
C12	C14	1.524242
C12	H32	1.094034
C13	C17	1.395626
C13	C18	1.388204
C14	H35	1.094827
C14	H34	1.095652
C14	C16	1.523523
C15	H37	1.089847
C15	H36	1.091213
C15	H38	1.090316
C16	C22	1.521527
C16	H40	1.094183
C16	H39	1.094316
C17	C19	1.398498
C18	H41	1.081045
C18	C20	1.381212
C19	C21	1.379172
C20	C21	1.380135
C21	H42	1.080063
C22	H43	1.091148
C22	H44	1.091268
C22	H45	1.090095
C23	C24	1.464246
C24	H46	1.082857
C24	C25	1.332224
C25	H47	1.085430
C25	C26	1.484762
C26	H49	1.088408
C26	H50	1.091710
C26	H48	1.091745

Total SCF energy

	Value	Units
Total Energy	-1261.15909927	Eh
Nuclear Repulsion	2433.66257692	Eh
Electronic Energy	-3694.82167620	Eh
One Electron Energy	-6554.56706704	Eh
Two Electron Energy	2859.74539084	Eh
Potential Energy	-2517.19530172	Eh
Kinetic Energy	1256.03620244	Eh
Virial Ratio	2.00407862
Dispersion correction	-0.024587512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.59816	37.47420	-2.12396
y	-33.18334	32.36133	-0.82201
z	-1.47725	3.21669	1.73944
μ [Debye]			7.28417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15909927	Eh
Final Single Point Energy	-1261.18368679
Nuclear Repulsion	2433.66257692	Eh
Dispersion correction	-0.024587512	Eh

Report data

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