meptyl-dinocap_CONF734_gas

Title:	meptyl-dinocap_CONF734_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422044
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_CONF734_gas
O	-0.569019	1.148785	0.352985
O	0.338496	3.394177	-0.829852
O	2.312200	3.906175	-0.173934
O	4.927789	-1.656506	-0.251872
O	5.518825	0.352946	-0.696306
O	-0.086773	2.505689	2.076234
N	1.429142	3.119711	-0.394752
N	4.702709	-0.480622	-0.395198
C	-0.031690	-1.556612	0.724626
C	-0.767538	-1.995362	-0.551959
C	-1.992775	-2.864010	-0.296465
C	-2.772878	-3.163157	-1.570798
C	1.045221	-0.557992	0.363161
C	-4.001859	-4.030029	-1.331506
C	0.508855	-2.745179	1.514961
C	-4.794173	-4.316430	-2.600831
C	0.727775	0.792796	0.189929
C	2.355771	-0.956210	0.150706
C	1.723616	1.707613	-0.157021
C	3.327180	-0.031247	-0.188704
C	3.033333	1.307820	-0.333834
C	-6.020237	-5.182498	-2.351786
C	-0.895757	2.067048	1.314917
C	-2.327589	2.367271	1.254436
C	-2.868758	3.240465	2.102644
C	-4.300784	3.632860	2.115846
H	-0.756488	-1.048360	1.366522
H	-0.064378	-2.528451	-1.201265
H	-1.078235	-1.107733	-1.109964
H	-2.650117	-2.360505	0.421258
H	-1.699738	-3.808500	0.171020
H	-2.114396	-3.657240	-2.293182
H	-3.078200	-2.221323	-2.039056
H	-3.696006	-4.977038	-0.873700
H	-4.654517	-3.541206	-0.599831
H	1.101667	-3.421743	0.896690
H	1.127290	-2.422144	2.352721
H	-0.311597	-3.330402	1.926734
H	-5.100781	-3.370410	-3.057200
H	-4.143191	-4.804785	-3.332106
H	2.631134	-1.994291	0.266037
H	3.798603	2.026946	-0.586313
H	-6.572274	-5.370303	-3.272753
H	-5.742799	-6.150661	-1.931890
H	-6.705787	-4.705951	-1.649106
H	-2.919745	1.874141	0.493559
H	-2.224709	3.712502	2.838000
H	-4.401149	4.706232	1.944062
H	-4.883227	3.108922	1.360280
H	-4.743750	3.434801	3.093543

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	1.369408
O1	C17	1.354618
O2	N7	1.205882
O3	N7	1.202945
O4	N8	1.205780
O5	N8	1.204802
O6	C23	1.194347
N7	C19	1.461934
N8	C20	1.461731
C9	C15	1.526273
C9	H27	1.093473
C9	C10	1.537414
C9	C13	1.512493
C10	H28	1.095544
C10	H29	1.093521
C10	C11	1.523493
C11	C12	1.523803
C11	H30	1.095784
C11	H31	1.093835
C12	H33	1.095234
C12	C14	1.522866
C12	H32	1.095242
C13	C18	1.386094
C13	C17	1.398360
C14	H34	1.095426
C14	H35	1.095563
C14	C16	1.523474
C15	H37	1.090255
C15	H36	1.091524
C15	H38	1.088662
C16	H40	1.094089
C16	C22	1.521621
C16	H39	1.094182
C17	C19	1.396053
C18	H41	1.080157
C18	C20	1.383615
C19	C21	1.380745
C20	C21	1.378590
C21	H42	1.080058
C22	H44	1.091157
C22	H43	1.090044
C22	H45	1.091254
C23	C24	1.464218
C24	H46	1.082940
C24	C25	1.332212
C25	C26	1.484873
C25	H47	1.085526
C26	H49	1.088407
C26	H48	1.091655
C26	H50	1.091484

Total SCF energy

	Value	Units
Total Energy	-1261.15945428	Eh
Nuclear Repulsion	2356.89143611	Eh
Electronic Energy	-3618.05089038	Eh
One Electron Energy	-6400.85330475	Eh
Two Electron Energy	2782.80241436	Eh
Potential Energy	-2517.19699763	Eh
Kinetic Energy	1256.03754335	Eh
Virial Ratio	2.00407783
Dispersion correction	-0.022584637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.56806	52.83566	-2.73239
y	-39.30271	38.28904	-1.01366
z	-4.26103	4.68195	0.42091
μ [Debye]			7.48457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15945428	Eh
Final Single Point Energy	-1261.18203891
Nuclear Repulsion	2356.89143611	Eh
Dispersion correction	-0.022584637	Eh

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