meptyl-dinocap_CONF1436_gas

Title:	meptyl-dinocap_CONF1436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422185
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_CONF1436_gas
O	-0.763277	0.740413	0.351809
O	1.806491	3.801620	-0.166980
O	-0.146887	3.108925	-0.703309
O	5.349305	0.637167	-0.842257
O	4.995164	-1.433423	-0.426129
O	-0.385119	1.914911	2.224909
N	0.994066	2.934083	-0.353227
N	4.638927	-0.287047	-0.538038
C	0.104338	-1.917380	0.676821
C	-0.386971	-2.597075	-0.611526
C	-1.389778	-3.729065	-0.401586
C	-2.659747	-3.338195	0.352968
C	1.032366	-0.781468	0.308824
C	-3.433495	-2.167709	-0.248416
C	0.758656	-2.907455	1.638378
C	-3.910012	-2.398641	-1.677492
C	0.561736	0.525752	0.167027
C	2.374129	-1.027373	0.056171
C	1.445051	1.554079	-0.173991
C	3.228584	0.004137	-0.285270
C	2.785696	1.306064	-0.389560
C	-4.746695	-1.244440	-2.209698
C	-1.158422	1.532336	1.399313
C	-2.595786	1.801319	1.383675
C	-3.388506	1.604285	0.331040
C	-4.841045	1.914305	0.303287
H	-0.760482	-1.494315	1.191492
H	0.481024	-2.990697	-1.150986
H	-0.822957	-1.838769	-1.268702
H	-0.908355	-4.559122	0.122245
H	-1.655783	-4.127801	-1.384170
H	-2.414905	-3.101748	1.393232
H	-3.315085	-4.213020	0.401760
H	-4.300612	-1.961419	0.387207
H	-2.823086	-1.259672	-0.211872
H	1.521274	-3.519217	1.153374
H	1.222287	-2.395520	2.481513
H	0.014921	-3.592041	2.044518
H	-3.052610	-2.552923	-2.338685
H	-4.492718	-3.323945	-1.720696
H	2.762291	-2.032034	0.141324
H	3.461390	2.110761	-0.639295
H	-5.078064	-1.424428	-3.232269
H	-5.637966	-1.086845	-1.599340
H	-4.178754	-0.311820	-2.211734
H	-2.978324	2.238223	2.297888
H	-2.968954	1.202983	-0.584613
H	-5.062373	2.637792	-0.483531
H	-5.414523	1.015520	0.066969
H	-5.199438	2.314683	1.249879

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	1.354948
O1	C23	1.371330
O2	N7	1.203056
O3	N7	1.206193
O4	N8	1.204723
O5	N8	1.205656
O6	C23	1.194140
N7	C19	1.462848
N8	C20	1.462104
C9	C15	1.527407
C9	H27	1.091689
C9	C10	1.537273
C9	C13	1.512268
C10	H29	1.094071
C10	H28	1.095158
C10	C11	1.526793
C11	H31	1.093261
C11	C12	1.528055
C11	H30	1.093234
C12	C14	1.526560
C12	H32	1.094534
C12	H33	1.094151
C13	C18	1.387311
C13	C17	1.396575
C14	H35	1.094745
C14	H34	1.094744
C14	C16	1.524026
C15	H37	1.089912
C15	H36	1.091361
C15	H38	1.089380
C16	H39	1.093671
C16	H40	1.094349
C16	C22	1.521664
C17	C19	1.397854
C18	H41	1.080400
C18	C20	1.382276
C19	C21	1.380330
C20	C21	1.379145
C21	H42	1.080031
C22	H45	1.091944
C22	H44	1.091667
C22	H43	1.089886
C23	C24	1.462399
C24	H46	1.083054
C24	C25	1.332392
C25	C26	1.485514
C25	H47	1.084199
C26	H50	1.088478
C26	H49	1.092034
C26	H48	1.091559

Total SCF energy

	Value	Units
Total Energy	-1261.15487073	Eh
Nuclear Repulsion	2485.24339929	Eh
Electronic Energy	-3746.39827001	Eh
One Electron Energy	-6657.22047916	Eh
Two Electron Energy	2910.82220915	Eh
Potential Energy	-2517.18883081	Eh
Kinetic Energy	1256.03396008	Eh
Virial Ratio	2.00407705
Dispersion correction	-0.028086004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.57686	46.00798	-2.56888
y	-32.02216	30.44570	-1.57646
z	-3.53082	3.37691	-0.15391
μ [Debye]			7.67105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15487073	Eh
Final Single Point Energy	-1261.18295673
Nuclear Repulsion	2485.24339929	Eh
Dispersion correction	-0.028086004	Eh

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