meptyl-dinocap_CONF133_gas

Title:	meptyl-dinocap_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422198
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_CONF133_gas
O	-0.874578	0.488188	0.440127
O	-0.497506	2.510860	-1.287472
O	1.381236	3.490509	-0.974011
O	5.003095	-1.411128	-0.163581
O	5.164061	0.512534	-1.090537
O	-0.523134	2.241868	1.797189
N	0.652736	2.534452	-0.925965
N	4.546949	-0.356656	-0.529259
C	0.241364	-1.966034	1.328024
C	0.156673	-3.234466	0.467039
C	-0.491619	-3.051664	-0.901580
C	-1.975894	-2.704818	-0.857110
C	1.029721	-0.884063	0.623044
C	-2.564121	-2.486118	-2.246007
C	0.845221	-2.274272	2.698766
C	-4.066994	-2.221380	-2.256370
C	0.449938	0.317418	0.214208
C	2.377036	-1.087725	0.356581
C	1.228527	1.285743	-0.428494
C	3.128953	-0.113809	-0.270654
C	2.573186	1.087611	-0.661668
C	-4.481724	-0.973219	-1.487169
C	-1.292250	1.528098	1.226383
C	-2.755152	1.576116	1.252819
C	-3.388055	2.502989	1.970719
C	-4.863815	2.648994	2.047477
H	-0.772234	-1.604867	1.500151
H	-0.398006	-3.989172	1.033732
H	1.163309	-3.645446	0.337494
H	-0.363552	-3.977753	-1.469398
H	0.046507	-2.285308	-1.469056
H	-2.131869	-1.805816	-0.257099
H	-2.520372	-3.509314	-0.348993
H	-2.048026	-1.646287	-2.723979
H	-2.354047	-3.361921	-2.868092
H	0.225426	-2.998888	3.227627
H	1.846593	-2.701288	2.621681
H	0.912368	-1.378753	3.316163
H	-4.398117	-2.127030	-3.293902
H	-4.593589	-3.091276	-1.851473
H	2.847956	-2.014981	0.651706
H	3.166461	1.850067	-1.144554
H	-3.931474	-0.094599	-1.831262
H	-5.544671	-0.766831	-1.614274
H	-4.301193	-1.080018	-0.416039
H	-3.298441	0.851233	0.658674
H	-2.794361	3.212371	2.539170
H	-5.165982	3.639521	1.701344
H	-5.386498	1.902581	1.451609
H	-5.203824	2.567049	3.081876

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	1.368964
O1	C17	1.354454
O2	N7	1.205944
O3	N7	1.202940
O4	N8	1.205695
O5	N8	1.204720
O6	C23	1.194498
N7	C19	1.462288
N8	C20	1.461699
C9	C15	1.529244
C9	C10	1.535379
C9	C13	1.512999
C9	H27	1.089702
C10	H29	1.094990
C10	C11	1.525391
C10	H28	1.094710
C11	H31	1.094948
C11	H30	1.093828
C11	C12	1.524910
C12	H32	1.092038
C12	H33	1.096291
C12	C14	1.524098
C13	C17	1.395296
C13	C18	1.388430
C14	H34	1.095503
C14	H35	1.094601
C14	C16	1.526047
C15	H38	1.089790
C15	H37	1.091344
C15	H36	1.090371
C16	C22	1.523672
C16	H39	1.093168
C16	H40	1.094515
C17	C19	1.398900
C18	C20	1.381056
C18	H41	1.081050
C19	C21	1.379034
C20	C21	1.380282
C21	H42	1.080043
C22	H44	1.090233
C22	H45	1.091475
C22	H43	1.092313
C23	C24	1.463929
C24	H46	1.083340
C24	C25	1.332306
C25	H47	1.085740
C25	C26	1.484950
C26	H48	1.091905
C26	H50	1.091926
C26	H49	1.088756

Total SCF energy

	Value	Units
Total Energy	-1261.15780670	Eh
Nuclear Repulsion	2480.31051909	Eh
Electronic Energy	-3741.46832579	Eh
One Electron Energy	-6647.67760620	Eh
Two Electron Energy	2906.20928040	Eh
Potential Energy	-2517.19335927	Eh
Kinetic Energy	1256.03555257	Eh
Virial Ratio	2.00407811
Dispersion correction	-0.026289796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.01098	40.62295	-2.38803
y	-26.61778	25.33723	-1.28055
z	2.69514	-1.85897	0.83617
μ [Debye]			7.20798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1578067	Eh
Final Single Point Energy	-1261.1840965
Nuclear Repulsion	2480.31051909	Eh
Dispersion correction	-0.026289796	Eh

Report data

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