meptyl-dinocap_CONF333_gas

Title:	meptyl-dinocap_CONF333_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422110
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_CONF333_gas
O	-0.483538	1.112781	1.305964
O	0.593004	3.532993	0.804708
O	1.599461	3.570889	-1.086129
O	4.962538	0.154035	-1.566134
O	4.574373	-1.804664	-0.792771
O	-1.346813	1.670102	-0.690188
N	1.197819	3.012634	-0.099127
N	4.295190	-0.643393	-0.957844
C	0.205310	-1.603582	1.680303
C	-0.481665	-2.590735	0.728585
C	-1.485407	-1.948197	-0.218823
C	-2.204924	-2.960591	-1.100419
C	1.061971	-0.616489	0.917464
C	-3.249791	-2.319952	-2.005035
C	1.019078	-2.339160	2.745155
C	-3.977530	-3.321739	-2.892118
C	0.686559	0.717436	0.748602
C	2.257325	-1.039410	0.352618
C	1.511966	1.591075	0.034264
C	3.046475	-0.163994	-0.368186
C	2.686840	1.156949	-0.543295
C	-5.032861	-2.670847	-3.774605
C	-1.473485	1.597222	0.495624
C	-2.676286	1.967483	1.241625
C	-2.789343	1.948407	2.569302
C	-4.014668	2.350230	3.308532
H	-0.579522	-1.051117	2.199863
H	-0.993872	-3.343221	1.336850
H	0.276701	-3.135616	0.155043
H	-0.988731	-1.210643	-0.856292
H	-2.227471	-1.394502	0.367596
H	-2.684782	-3.718282	-0.471338
H	-1.471792	-3.497655	-1.711676
H	-3.981015	-1.784782	-1.389179
H	-2.772905	-1.557556	-2.629852
H	1.769038	-3.001598	2.310659
H	1.532230	-1.645128	3.410643
H	0.360303	-2.959462	3.353187
H	-3.250335	-3.847743	-3.517996
H	-4.444885	-4.088247	-2.266233
H	2.571311	-2.067568	0.466419
H	3.306311	1.837652	-1.108542
H	-5.541018	-3.404088	-4.401096
H	-5.793229	-2.166861	-3.175612
H	-4.590194	-1.923743	-4.435156
H	-3.498917	2.292569	0.616671
H	-1.946125	1.635012	3.174781
H	-3.798604	3.182965	3.980451
H	-4.821856	2.648311	2.642209
H	-4.370389	1.530885	3.936096

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	1.355019
O1	C23	1.367965
O2	N7	1.205609
O3	N7	1.202970
O4	N8	1.204683
O5	N8	1.205712
O6	C23	1.194783
N7	C19	1.461955
N8	C20	1.461783
C9	C15	1.528791
C9	H27	1.091385
C9	C10	1.533680
C9	C13	1.513322
C10	H28	1.094796
C10	H29	1.095885
C10	C11	1.522477
C11	C12	1.523108
C11	H31	1.095958
C11	H30	1.094093
C12	H33	1.095242
C12	C14	1.523317
C12	H32	1.095492
C13	C17	1.395996
C13	C18	1.388087
C14	H34	1.095616
C14	C16	1.523187
C14	H35	1.095018
C15	H37	1.089899
C15	H36	1.090895
C15	H38	1.090166
C16	H40	1.094389
C16	H39	1.094174
C16	C22	1.521896
C17	C19	1.398149
C18	H41	1.081040
C18	C20	1.381546
C19	C21	1.379264
C20	C21	1.380178
C21	H42	1.080095
C22	H45	1.091076
C22	H44	1.091308
C22	H43	1.090118
C23	C24	1.462990
C24	C25	1.332618
C24	H46	1.083037
C25	C26	1.486386
C25	H47	1.084361
C26	H48	1.091607
C26	H49	1.088297
C26	H50	1.091650

Total SCF energy

	Value	Units
Total Energy	-1261.15867108	Eh
Nuclear Repulsion	2437.35506713	Eh
Electronic Energy	-3698.51373820	Eh
One Electron Energy	-6561.80160597	Eh
Two Electron Energy	2863.28786777	Eh
Potential Energy	-2517.19324111	Eh
Kinetic Energy	1256.03457003	Eh
Virial Ratio	2.00407959
Dispersion correction	-0.024810392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.28976	43.32008	-1.96968
y	-31.07190	30.02076	-1.05114
z	1.71182	0.32044	2.03226
μ [Debye]			7.67379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15867108	Eh
Final Single Point Energy	-1261.18348147
Nuclear Repulsion	2437.35506713	Eh
Dispersion correction	-0.024810392	Eh

Report data

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