meptyl-dinocap_CONF801_gas

Title:	meptyl-dinocap_CONF801_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422030
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_CONF801_gas
O	-0.752642	0.604993	0.066112
O	1.718442	3.737921	-0.437913
O	-0.101605	2.893626	-1.187158
O	5.135920	-1.345383	0.050908
O	5.452044	0.704847	-0.479958
O	-0.614325	2.094329	1.741018
N	0.981343	2.814190	-0.662797
N	4.749001	-0.228043	-0.185168
C	0.166916	-1.976105	0.653303
C	-0.276300	-2.663375	-0.649515
C	-1.279156	-3.801375	-0.472032
C	-2.572043	-3.420087	0.247826
C	1.094190	-0.831336	0.309640
C	-3.327112	-2.242470	-0.362630
C	0.793219	-2.962275	1.636090
C	-3.782028	-2.456987	-1.800827
C	0.591768	0.441177	0.023050
C	2.463611	-1.030888	0.218948
C	1.464461	1.479512	-0.311178
C	3.309166	0.012955	-0.109260
C	2.829309	1.280007	-0.365030
C	-4.564587	-1.269576	-2.343067
C	-1.287380	1.507336	0.948101
C	-2.738195	1.587749	0.767730
C	-3.473226	2.374974	1.551778
C	-4.945795	2.534128	1.445344
H	-0.716699	-1.557153	1.139960
H	0.613814	-3.052901	-1.154546
H	-0.693463	-1.911475	-1.325289
H	-0.809130	-4.631854	0.061449
H	-1.514968	-4.196131	-1.463835
H	-2.357090	-3.193763	1.297049
H	-3.227839	-4.295641	0.269121
H	-4.202738	-2.029950	0.258934
H	-2.707289	-1.341835	-0.316056
H	0.038181	-3.648994	2.016502
H	1.572705	-3.572021	1.175930
H	1.226608	-2.450319	2.495398
H	-2.917298	-2.638786	-2.445182
H	-4.395760	-3.361163	-1.857810
H	2.880623	-2.006488	0.421750
H	3.495219	2.094630	-0.608819
H	-5.456261	-1.075265	-1.744350
H	-3.958048	-0.361726	-2.336242
H	-4.888779	-1.435828	-3.370291
H	-3.188653	0.999068	-0.021869
H	-2.972034	2.950052	2.324043
H	-5.373607	1.921197	0.654059
H	-5.428851	2.269196	2.387817
H	-5.202369	3.577113	1.250185

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	1.355038
O1	C23	1.370428
O2	N7	1.202982
O3	N7	1.205836
O4	N8	1.205772
O5	N8	1.204763
O6	C23	1.194270
N7	C19	1.462328
N8	C20	1.461837
C9	C13	1.512758
C9	C15	1.526649
C9	H27	1.092305
C9	C10	1.538218
C10	H29	1.093640
C10	H28	1.095030
C10	C11	1.527175
C11	H31	1.093212
C11	C12	1.528114
C11	H30	1.093262
C12	C14	1.526292
C12	H32	1.094667
C12	H33	1.094128
C13	C17	1.397802
C13	C18	1.386853
C14	H35	1.094300
C14	H34	1.094636
C14	C16	1.523606
C15	H38	1.090108
C15	H37	1.091392
C15	H36	1.089210
C16	H39	1.093619
C16	H40	1.094280
C16	C22	1.521962
C17	C19	1.396940
C18	H41	1.080196
C18	C20	1.382856
C19	C21	1.380403
C20	C21	1.378804
C21	H42	1.080037
C22	H44	1.091846
C22	H43	1.091468
C22	H45	1.089922
C23	C24	1.464194
C24	H46	1.083016
C24	C25	1.332188
C25	C26	1.484964
C25	H47	1.085496
C26	H50	1.091666
C26	H49	1.091690
C26	H48	1.088503

Total SCF energy

	Value	Units
Total Energy	-1261.15664420	Eh
Nuclear Repulsion	2466.80712950	Eh
Electronic Energy	-3727.96377370	Eh
One Electron Energy	-6620.56286957	Eh
Two Electron Energy	2892.59909587	Eh
Potential Energy	-2517.18879053	Eh
Kinetic Energy	1256.03214633	Eh
Virial Ratio	2.00407991
Dispersion correction	-0.026610565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.91373	45.34351	-2.57021
y	-31.06075	29.62909	-1.43166
z	-0.84192	1.15536	0.31343
μ [Debye]			7.52041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1566442	Eh
Final Single Point Energy	-1261.18325476
Nuclear Repulsion	2466.8071295	Eh
Dispersion correction	-0.026610565	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License