meptyl-dinocap_CONF495_gas

Title:	meptyl-dinocap_CONF495_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422084
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_CONF495_gas
O	-0.630574	1.297530	1.700372
O	0.876537	3.491694	1.319288
O	1.596698	3.643678	-0.691970
O	3.954510	-0.270208	-2.216966
O	3.156816	-2.201354	-1.748685
O	-1.691456	2.363115	0.033144
N	1.210337	3.019528	0.261195
N	3.178476	-0.998986	-1.653392
C	-0.625393	-1.509471	1.498113
C	-1.161042	-2.662356	0.645346
C	-1.920640	-2.207708	-0.595090
C	-2.460033	-3.355841	-1.445327
C	0.330381	-0.618405	0.734875
C	-1.403284	-4.310109	-1.999926
C	0.057184	-2.023229	2.767170
C	-0.332084	-3.640521	-2.852453
C	0.287953	0.771269	0.854998
C	1.309766	-1.178210	-0.072947
C	1.188851	1.562808	0.135771
C	2.182732	-0.377047	-0.783103
C	2.130385	0.999293	-0.700672
C	0.648033	-4.636417	-3.454171
C	-1.584061	2.144535	1.202596
C	-2.401470	2.676888	2.294616
C	-3.394954	3.526869	2.039774
C	-4.269077	4.142330	3.070262
H	-1.486419	-0.911313	1.803013
H	-1.825995	-3.261243	1.275647
H	-0.344269	-3.337992	0.372156
H	-1.285690	-1.562877	-1.208899
H	-2.757784	-1.575610	-0.283056
H	-3.024913	-2.930779	-2.280193
H	-3.182885	-3.930909	-0.858032
H	-0.924093	-4.860537	-1.183641
H	-1.909348	-5.071837	-2.600996
H	-0.630165	-2.638177	3.349378
H	0.928321	-2.635578	2.527346
H	0.392021	-1.203139	3.402313
H	-0.810722	-3.064270	-3.650509
H	0.227030	-2.914153	-2.256093
H	1.380497	-2.252500	-0.166437
H	2.807784	1.622602	-1.265551
H	1.414264	-4.135200	-4.044781
H	1.158777	-5.206378	-2.676464
H	0.139903	-5.350490	-4.104277
H	-2.159995	2.373846	3.305808
H	-3.585087	3.803509	1.007565
H	-5.316674	3.907775	2.874359
H	-4.023584	3.810462	4.077132
H	-4.185796	5.230031	3.037206

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	1.369064
O1	C17	1.354732
O2	N7	1.205788
O3	N7	1.203063
O4	N8	1.204559
O5	N8	1.206333
O6	C23	1.194541
N7	C19	1.462267
N8	C20	1.461409
C9	C15	1.529825
C9	C13	1.513286
C9	H27	1.091844
C9	C10	1.530776
C10	H28	1.094581
C10	C11	1.523934
C10	H29	1.094639
C11	H30	1.093494
C11	H31	1.094405
C11	C12	1.527107
C12	H33	1.094593
C12	C14	1.528046
C12	H32	1.093969
C13	C18	1.387499
C13	C17	1.395501
C14	H34	1.094950
C14	H35	1.094356
C14	C16	1.524014
C15	H38	1.089986
C15	H37	1.091497
C15	H36	1.090677
C16	C22	1.521349
C16	H40	1.093556
C16	H39	1.094556
C17	C19	1.398370
C18	C20	1.381395
C18	H41	1.080668
C19	C21	1.379736
C20	C21	1.379800
C21	H42	1.080033
C22	H43	1.089563
C22	H44	1.091120
C22	H45	1.091208
C23	C24	1.464263
C24	H46	1.082891
C24	C25	1.332075
C25	H47	1.085420
C25	C26	1.484853
C26	H50	1.091385
C26	H48	1.091262
C26	H49	1.088205

Total SCF energy

	Value	Units
Total Energy	-1261.15759401	Eh
Nuclear Repulsion	2461.46830586	Eh
Electronic Energy	-3722.62589987	Eh
One Electron Energy	-6610.20876778	Eh
Two Electron Energy	2887.58286790	Eh
Potential Energy	-2517.20062691	Eh
Kinetic Energy	1256.04303290	Eh
Virial Ratio	2.00407196
Dispersion correction	-0.026010315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.78163	25.76668	-2.01495
y	-33.52045	32.90530	-0.61515
z	0.67937	1.09119	1.77056
μ [Debye]			6.99494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15759401	Eh
Final Single Point Energy	-1261.18360432
Nuclear Repulsion	2461.46830586	Eh
Dispersion correction	-0.026010315	Eh

Report data

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