meptyl-dinocap_CONF95_gas

Title:	meptyl-dinocap_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422001
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_CONF95_gas
O	-0.672312	1.041596	1.723807
O	0.312818	3.433282	0.985875
O	0.911004	3.452544	-1.070599
O	4.018337	-0.031988	-2.236455
O	3.689118	-2.006138	-1.475046
O	-1.961598	1.596197	-0.028341
N	0.706901	2.900419	-0.021363
N	3.446784	-0.825800	-1.533800
C	-0.055328	-1.731063	1.851927
C	-0.738557	-2.795162	0.983904
C	-1.841331	-2.242052	0.083526
C	-2.170245	-3.139283	-1.108103
C	0.677386	-0.737173	0.975932
C	-1.043518	-3.269460	-2.133631
C	0.894743	-2.361261	2.869947
C	-0.607975	-1.951347	-2.764710
C	0.327537	0.611602	0.915754
C	1.720925	-1.182381	0.174771
C	1.007391	1.470750	0.045267
C	2.370881	-0.319248	-0.684536
C	2.020085	1.012849	-0.771046
C	0.512695	-2.131577	-3.778353
C	-1.796531	1.574785	1.155491
C	-2.705488	2.061851	2.194587
C	-3.873192	2.610871	1.862517
C	-4.860590	3.153754	2.829396
H	-0.831142	-1.204432	2.410135
H	-1.155478	-3.565974	1.638772
H	0.022705	-3.304918	0.385803
H	-1.570337	-1.251377	-0.288638
H	-2.743795	-2.088584	0.681690
H	-3.058397	-2.742707	-1.608366
H	-2.446591	-4.136145	-0.750365
H	-0.172005	-3.754377	-1.680696
H	-1.370682	-3.950759	-2.924931
H	0.345976	-3.028089	3.535489
H	1.673965	-2.954317	2.388213
H	1.383802	-1.605079	3.483710
H	-1.469229	-1.474865	-3.242762
H	-0.275941	-1.253103	-1.991578
H	2.016121	-2.222013	0.206473
H	2.523438	1.682992	-1.452263
H	0.209997	-2.787281	-4.596278
H	0.813324	-1.179123	-4.215446
H	1.396373	-2.575731	-3.316250
H	-2.391306	1.976692	3.227418
H	-4.130927	2.677898	0.810153
H	-4.534120	3.047693	3.862274
H	-5.040602	4.212359	2.632354
H	-5.823454	2.651628	2.717210

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	1.367897
O1	C17	1.355560
O2	N7	1.205725
O3	N7	1.203078
O4	N8	1.204381
O5	N8	1.206389
O6	C23	1.195476
N7	C19	1.462425
N8	C20	1.461305
C9	C15	1.528447
C9	C13	1.513953
C9	C10	1.533810
C9	H27	1.091249
C10	C11	1.527325
C10	H28	1.093996
C10	H29	1.094119
C11	H30	1.092420
C11	C12	1.527478
C11	H31	1.093524
C12	H33	1.094567
C12	C14	1.529107
C12	H32	1.093778
C13	C17	1.394708
C13	C18	1.388900
C14	H34	1.095367
C14	C16	1.524920
C14	H35	1.094240
C15	H38	1.089814
C15	H37	1.091316
C15	H36	1.090299
C16	H40	1.093400
C16	H39	1.094225
C16	C22	1.521794
C17	C19	1.399316
C18	H41	1.081194
C18	C20	1.380525
C19	C21	1.378981
C20	C21	1.380226
C21	H42	1.080052
C22	H44	1.090228
C22	H45	1.091650
C22	H43	1.091135
C23	C24	1.463952
C24	C25	1.332376
C24	H46	1.082914
C25	H47	1.085537
C25	C26	1.484767
C26	H48	1.088425
C26	H49	1.091730
C26	H50	1.091707

Total SCF energy

	Value	Units
Total Energy	-1261.15665844	Eh
Nuclear Repulsion	2525.62565927	Eh
Electronic Energy	-3786.78231771	Eh
One Electron Energy	-6738.55617551	Eh
Two Electron Energy	2951.77385780	Eh
Potential Energy	-2517.19413733	Eh
Kinetic Energy	1256.03747889	Eh
Virial Ratio	2.00407566
Dispersion correction	-0.028440875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.48952	23.62859	-1.86093
y	-27.37781	26.63715	-0.74067
z	1.56699	0.34401	1.91100
μ [Debye]			7.03651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15665844	Eh
Final Single Point Energy	-1261.18509931
Nuclear Repulsion	2525.62565927	Eh
Dispersion correction	-0.028440875	Eh

Report data

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