meptyl-dinocap_CONF1423_gas

Title:	meptyl-dinocap_CONF1423_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422186
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_CONF1423_gas
O	-0.656403	0.716739	-0.224898
O	1.815256	3.459210	-1.586473
O	0.086475	3.256771	-0.339391
O	5.190260	-1.291627	0.353158
O	5.561667	0.730751	-0.244342
O	-0.821403	1.204158	1.961560
N	1.115893	2.851537	-0.815628
N	4.831363	-0.185268	0.036330
C	0.181579	-1.880632	0.572957
C	-0.143508	-2.611665	-0.740068
C	-1.241085	-3.668008	-0.627577
C	-2.605600	-3.145488	-0.182056
C	1.144934	-0.753088	0.282046
C	-3.231964	-2.137532	-1.138620
C	0.698935	-2.830275	1.649831
C	-4.621286	-1.686391	-0.705661
C	0.679303	0.508751	-0.094079
C	2.516018	-0.955868	0.319120
C	1.578548	1.522380	-0.420014
C	3.390766	0.063877	-0.013881
C	2.943233	1.308737	-0.401200
C	-5.269587	-0.735135	-1.700682
C	-1.341410	1.126904	0.890149
C	-2.743863	1.379760	0.549759
C	-3.627703	1.681325	1.499483
C	-5.070591	1.937891	1.259544
H	-0.740505	-1.446177	0.961328
H	0.772203	-3.086334	-1.107504
H	-0.421310	-1.877948	-1.500960
H	-0.920893	-4.463178	0.050783
H	-1.349452	-4.146212	-1.605636
H	-2.538589	-2.705239	0.818764
H	-3.282287	-3.998763	-0.076320
H	-2.588972	-1.256991	-1.236720
H	-3.288879	-2.579479	-2.139781
H	-0.093384	-3.504810	1.971302
H	1.522594	-3.453989	1.297305
H	1.036312	-2.285205	2.531338
H	-5.262981	-2.561890	-0.568255
H	-4.553667	-1.204263	0.274531
H	2.911723	-1.917195	0.612932
H	3.631635	2.095114	-0.673437
H	-6.253037	-0.406861	-1.363162
H	-4.658789	0.156623	-1.855091
H	-5.397886	-1.208056	-2.675444
H	-3.036365	1.306044	-0.490409
H	-3.281087	1.746867	2.526217
H	-5.338831	2.943541	1.589193
H	-5.341199	1.835562	0.210106
H	-5.684398	1.248228	1.842349

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	1.358117
O1	C23	1.371423
O2	N7	1.205229
O3	N7	1.204457
O4	N8	1.205495
O5	N8	1.204662
O6	C23	1.193439
N7	C19	1.461923
N8	C20	1.462845
C9	C13	1.511303
C9	C10	1.537571
C9	C15	1.526151
C9	H27	1.090790
C10	H28	1.094918
C10	H29	1.092919
C10	C11	1.527478
C11	C12	1.527553
C11	H30	1.093156
C11	H31	1.094085
C12	H32	1.095422
C12	H33	1.094150
C12	C14	1.524245
C13	C17	1.396610
C13	C18	1.386494
C14	H34	1.094721
C14	C16	1.523548
C14	H35	1.095847
C15	H38	1.089945
C15	H37	1.091654
C15	H36	1.089087
C16	H40	1.094439
C16	H39	1.094144
C16	C22	1.521594
C17	C19	1.393671
C18	H41	1.080304
C18	C20	1.384180
C19	C21	1.381435
C20	C21	1.378397
C21	H42	1.080000
C22	H44	1.091856
C22	H43	1.090347
C22	H45	1.090998
C23	C24	1.465154
C24	H46	1.083024
C24	C25	1.331950
C25	C26	1.485033
C25	H47	1.085643
C26	H48	1.091766
C26	H50	1.091813
C26	H49	1.088586

Total SCF energy

	Value	Units
Total Energy	-1261.15786251	Eh
Nuclear Repulsion	2474.79095300	Eh
Electronic Energy	-3735.94881550	Eh
One Electron Energy	-6636.46555488	Eh
Two Electron Energy	2900.51673938	Eh
Potential Energy	-2517.19520407	Eh
Kinetic Energy	1256.03734156	Eh
Virial Ratio	2.00407673
Dispersion correction	-0.027966298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.99474	48.49837	-2.49637
y	-29.03978	27.70279	-1.33699
z	-0.52406	0.66402	0.13996
μ [Debye]			7.20679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15786251	Eh
Final Single Point Energy	-1261.1858288
Nuclear Repulsion	2474.790953	Eh
Dispersion correction	-0.027966298	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License