meptyl-dinocap_CONF492_gas

Title:	meptyl-dinocap_CONF492_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422085
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_CONF492_gas
O	-0.472624	1.047466	1.264468
O	0.797600	3.422969	1.315160
O	2.012246	3.709454	-0.425953
O	5.182056	0.169090	-1.202418
O	4.576343	-1.858363	-0.873700
O	-1.090935	2.009780	-0.668870
N	1.466786	3.021273	0.396450
N	4.397638	-0.666661	-0.831574
C	-0.016562	-1.741067	1.159181
C	-0.608057	-2.516117	-0.024967
C	-1.371522	-1.645210	-1.014140
C	-1.973353	-2.421568	-2.183196
C	0.985157	-0.707840	0.692589
C	-2.981490	-3.504572	-1.805199
C	0.603554	-2.686242	2.188222
C	-4.173616	-2.998362	-1.001612
C	0.721339	0.661442	0.751485
C	2.205251	-1.120939	0.175577
C	1.674227	1.577350	0.296064
C	3.125945	-0.198757	-0.283063
C	2.875043	1.157700	-0.237265
C	-5.221720	-4.076331	-0.766050
C	-1.342748	1.738838	0.467537
C	-2.571961	2.034756	1.206711
C	-3.586917	2.653187	0.604617
C	-4.875348	2.999417	1.256385
H	-0.841321	-1.224590	1.652815
H	-1.270831	-3.284036	0.385430
H	0.189165	-3.058413	-0.546782
H	-0.709688	-0.875670	-1.420466
H	-2.162770	-1.104859	-0.484599
H	-1.164095	-2.876191	-2.762816
H	-2.457300	-1.707924	-2.856295
H	-3.346675	-3.971873	-2.724957
H	-2.485837	-4.307385	-1.249626
H	-0.156554	-3.361534	2.581678
H	1.391410	-3.306112	1.758048
H	1.030758	-2.139344	3.028549
H	-3.836557	-2.608963	-0.036411
H	-4.629156	-2.150838	-1.523667
H	2.434179	-2.175877	0.117005
H	3.595938	1.875017	-0.600927
H	-4.802861	-4.924240	-0.221412
H	-6.064247	-3.698120	-0.186659
H	-5.615507	-4.457438	-1.709581
H	-2.624388	1.739585	2.247396
H	-3.476010	2.930167	-0.439139
H	-4.911174	2.689744	2.299268
H	-5.047144	4.076505	1.210685
H	-5.708783	2.531903	0.728305

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	1.355623
O1	C23	1.367556
O2	N7	1.205486
O3	N7	1.203107
O4	N8	1.204706
O5	N8	1.205763
O6	C23	1.195090
N7	C19	1.462198
N8	C20	1.461849
C9	C13	1.512847
C9	C15	1.528668
C9	H27	1.091169
C9	C10	1.533876
C10	H29	1.096330
C10	H28	1.094255
C10	C11	1.523096
C11	H31	1.094745
C11	C12	1.526966
C11	H30	1.093305
C12	H32	1.094322
C12	C14	1.527128
C12	H33	1.093871
C13	C17	1.395708
C13	C18	1.388014
C14	C16	1.524193
C14	H35	1.094916
C14	H34	1.094388
C15	H38	1.089840
C15	H37	1.090874
C15	H36	1.090225
C16	H40	1.094694
C16	H39	1.094008
C16	C22	1.521850
C17	C19	1.397960
C18	H41	1.081080
C18	C20	1.381466
C19	C21	1.379313
C20	C21	1.380226
C21	H42	1.080039
C22	H43	1.091340
C22	H44	1.090224
C22	H45	1.091129
C23	C24	1.464551
C24	H46	1.083005
C24	C25	1.332332
C25	H47	1.085562
C25	C26	1.484834
C26	H50	1.091811
C26	H49	1.091660
C26	H48	1.088479

Total SCF energy

	Value	Units
Total Energy	-1261.15788068	Eh
Nuclear Repulsion	2443.39555943	Eh
Electronic Energy	-3704.55344010	Eh
One Electron Energy	-6573.90568198	Eh
Two Electron Energy	2869.35224187	Eh
Potential Energy	-2517.19461824	Eh
Kinetic Energy	1256.03673756	Eh
Virial Ratio	2.00407722
Dispersion correction	-0.025276504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.62415	47.12968	-2.49447
y	-33.29067	32.28920	-1.00147
z	-0.81149	1.87642	1.06494
μ [Debye]			7.34900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15788068	Eh
Final Single Point Energy	-1261.18315718
Nuclear Repulsion	2443.39555943	Eh
Dispersion correction	-0.025276504	Eh

Report data

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