meptyl-dinocap_CONF246_gas

Title:	meptyl-dinocap_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422132
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_CONF246_gas
O	-0.357838	1.162597	1.696043
O	0.920872	3.501204	1.272526
O	1.632254	3.653895	-0.742248
O	4.448954	-0.011854	-2.091954
O	3.934113	-1.998659	-1.481111
O	-1.428951	2.056105	-0.065161
N	1.315662	3.029118	0.235813
N	3.782798	-0.802453	-1.473304
C	0.034978	-1.639836	1.664719
C	-0.878134	-2.436438	0.724005
C	-1.902418	-1.583964	-0.014778
C	-2.866666	-2.390966	-0.879275
C	0.888436	-0.661050	0.887788
C	-2.213412	-3.074119	-2.074651
C	0.897393	-2.573365	2.514188
C	-3.214404	-3.804595	-2.960907
C	0.659555	0.715456	0.920280
C	1.927666	-1.136180	0.099664
C	1.470762	1.576637	0.174990
C	2.704178	-0.268677	-0.643700
C	2.486482	1.094028	-0.623557
C	-2.564086	-4.473803	-4.162519
C	-1.384529	1.852077	1.111473
C	-2.369359	2.238689	2.123784
C	-3.481878	2.880138	1.768710
C	-4.543418	3.321210	2.708361
H	-0.603742	-1.078741	2.348926
H	-1.403486	-3.190064	1.320043
H	-0.260137	-2.994537	0.013171
H	-1.397660	-0.843547	-0.642884
H	-2.480451	-1.014684	0.720457
H	-3.651125	-1.720684	-1.242696
H	-3.374076	-3.139895	-0.261292
H	-1.679579	-2.325214	-2.670077
H	-1.454010	-3.786611	-1.736846
H	1.504194	-3.245396	1.905092
H	1.568775	-2.017037	3.168025
H	0.261930	-3.198094	3.142330
H	-3.744959	-4.554029	-2.365682
H	-3.976884	-3.098661	-3.303422
H	2.126336	-2.197947	0.056464
H	3.094078	1.768563	-1.208688
H	-2.059553	-3.743265	-4.796733
H	-1.818274	-5.207590	-3.852657
H	-3.298678	-4.992279	-4.778749
H	-2.160828	1.993454	3.157772
H	-3.633838	3.105555	0.717840
H	-4.676585	4.403214	2.650265
H	-5.503244	2.877889	2.436095
H	-4.322034	3.057214	3.740848

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	1.355298
O1	C23	1.367918
O2	N7	1.205611
O3	N7	1.202988
O4	N8	1.204798
O5	N8	1.205764
O6	C23	1.195018
N7	C19	1.462004
N8	C20	1.461705
C9	C13	1.513286
C9	C15	1.528671
C9	H27	1.091297
C9	C10	1.534044
C10	H29	1.094842
C10	H28	1.095084
C10	C11	1.523703
C11	H30	1.094310
C11	H31	1.094885
C11	C12	1.525904
C12	C14	1.523930
C12	H33	1.095565
C12	H32	1.093951
C13	C17	1.395783
C13	C18	1.388124
C14	H34	1.095613
C14	H35	1.094737
C14	C16	1.523493
C15	H37	1.089843
C15	H36	1.091252
C15	H38	1.090258
C16	H39	1.094273
C16	C22	1.521389
C16	H40	1.094091
C17	C19	1.398266
C18	H41	1.081057
C18	C20	1.381348
C19	C21	1.379230
C20	C21	1.380131
C21	H42	1.080069
C22	H43	1.091085
C22	H44	1.091189
C22	H45	1.090038
C23	C24	1.464286
C24	H46	1.082939
C24	C25	1.332379
C25	H47	1.085464
C25	C26	1.484707
C26	H50	1.088455
C26	H48	1.091715
C26	H49	1.091755

Total SCF energy

	Value	Units
Total Energy	-1261.15897377	Eh
Nuclear Repulsion	2434.70473173	Eh
Electronic Energy	-3695.86370550	Eh
One Electron Energy	-6556.64180931	Eh
Two Electron Energy	2860.77810381	Eh
Potential Energy	-2517.19812784	Eh
Kinetic Energy	1256.03915407	Eh
Virial Ratio	2.00407616
Dispersion correction	-0.024644597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.25980	38.11886	-2.14095
y	-33.14900	32.29538	-0.85363
z	-1.33669	3.07422	1.73753
μ [Debye]			7.33665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15897377	Eh
Final Single Point Energy	-1261.18361837
Nuclear Repulsion	2434.70473173	Eh
Dispersion correction	-0.024644597	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License