meptyl-dinocap_CONF145_gas

Title:	meptyl-dinocap_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422184
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_CONF145_gas
O	-0.447387	0.890540	1.547001
O	1.257786	3.494215	-0.987636
O	0.476405	3.368232	1.003064
O	4.673544	0.236404	-1.943037
O	4.437204	-1.762472	-1.212063
O	-1.537990	1.484056	-0.324713
N	0.992195	2.895401	0.021338
N	4.105814	-0.606193	-1.295692
C	0.384067	-1.804555	1.758220
C	-0.379168	-2.781934	0.854398
C	-1.497523	-2.139307	0.046061
C	-2.265379	-3.145626	-0.801892
C	1.112300	-0.761552	0.937820
C	-3.488899	-2.557141	-1.501165
C	1.342954	-2.547432	2.688271
C	-3.206578	-1.384112	-2.438103
C	0.669650	0.559669	0.853036
C	2.249559	-1.119972	0.226919
C	1.373466	1.484928	0.076495
C	2.916807	-0.194269	-0.551689
C	2.490179	1.115069	-0.643414
C	-2.236271	-1.715702	-3.563242
C	-1.536190	1.355530	0.864218
C	-2.637410	1.620862	1.791710
C	-3.822198	2.019570	1.330286
C	-5.005953	2.315868	2.175970
H	-0.348845	-1.298559	2.388795
H	-0.798356	-3.570053	1.488126
H	0.325868	-3.282969	0.181004
H	-1.086125	-1.357024	-0.597530
H	-2.194756	-1.639522	0.728797
H	-2.595218	-3.973884	-0.166699
H	-1.588870	-3.591290	-1.537637
H	-3.983155	-3.352612	-2.067636
H	-4.209144	-2.237843	-0.740977
H	2.056351	-3.165254	2.140771
H	1.908819	-1.859011	3.315654
H	0.782889	-3.213358	3.345051
H	-4.155609	-1.055355	-2.869975
H	-2.829462	-0.528238	-1.872640
H	2.612519	-2.137311	0.272098
H	3.014382	1.835264	-1.254224
H	-1.239191	-1.950095	-3.187469
H	-2.578504	-2.574825	-4.143608
H	-2.129440	-0.875752	-4.249425
H	-2.456597	1.485306	2.850833
H	-3.943540	2.141790	0.258471
H	-5.848292	1.682754	1.890367
H	-4.808148	2.169393	3.236197
H	-5.331098	3.347042	2.025324

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	1.356036
O1	C23	1.366711
O2	N7	1.202974
O3	N7	1.205568
O4	N8	1.204717
O5	N8	1.205734
O6	C23	1.195859
N7	C19	1.462137
N8	C20	1.461834
C9	C13	1.513683
C9	C15	1.528504
C9	H27	1.091246
C9	C10	1.534500
C10	H29	1.096162
C10	H28	1.094743
C10	C11	1.522201
C11	H30	1.093355
C11	C12	1.523583
C11	H31	1.096379
C12	C14	1.527186
C12	H32	1.094658
C12	H33	1.094350
C13	C17	1.395977
C13	C18	1.388237
C14	H35	1.094801
C14	C16	1.527598
C14	H34	1.094510
C15	H37	1.089833
C15	H36	1.091052
C15	H38	1.090179
C16	H39	1.093277
C16	C22	1.522296
C16	H40	1.092925
C17	C19	1.398026
C18	H41	1.081092
C18	C20	1.381440
C19	C21	1.379171
C20	C21	1.380142
C21	H42	1.080073
C22	H43	1.091015
C22	H44	1.091806
C22	H45	1.089851
C23	C24	1.464011
C24	H46	1.082964
C24	C25	1.332517
C25	H47	1.085564
C25	C26	1.484672
C26	H49	1.088422
C26	H50	1.091665
C26	H48	1.091759

Total SCF energy

	Value	Units
Total Energy	-1261.15824205	Eh
Nuclear Repulsion	2489.14911056	Eh
Electronic Energy	-3750.30735261	Eh
One Electron Energy	-6665.53541652	Eh
Two Electron Energy	2915.22806390	Eh
Potential Energy	-2517.19106923	Eh
Kinetic Energy	1256.03282718	Eh
Virial Ratio	2.00408064
Dispersion correction	-0.026408534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.25020	37.18017	-2.07003
y	-27.69819	26.68536	-1.01283
z	1.17244	0.55366	1.72610
μ [Debye]			7.31856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15824205	Eh
Final Single Point Energy	-1261.18465059
Nuclear Repulsion	2489.14911056	Eh
Dispersion correction	-0.026408534	Eh

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