dodine_CONF157_gas

Title:	dodine_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402045
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF157_gas
N	-1.061348	2.766052	-0.481244
N	-0.174773	1.774861	1.507823
N	1.132614	2.111456	-0.348788
C	-1.043515	-1.591385	0.310034
C	-0.309934	-2.924394	0.231260
C	-2.521221	-1.686770	-0.055740
C	1.110906	-2.884238	0.787327
C	-3.232474	-0.335001	-0.035330
C	2.075990	-1.992727	0.012002
C	-2.908714	0.542461	-1.242567
C	3.493893	-2.049916	0.571787
C	-3.296039	2.008682	-1.078282
C	4.526250	-1.271397	-0.238751
C	-2.431836	2.759389	-0.063520
C	4.305818	0.235303	-0.242698
C	-0.131317	2.247890	0.207490
H	-0.548433	-0.857221	-0.331630
H	-0.962868	-1.203765	1.333201
H	-0.286408	-3.267653	-0.808574
H	-0.881515	-3.678213	0.782101
H	-3.011957	-2.371373	0.642721
H	-2.627969	-2.141897	-1.046607
H	1.512542	-3.902338	0.806014
H	1.077500	-2.560623	1.834216
H	-4.314820	-0.485511	0.011848
H	-2.969245	0.180025	0.895018
H	2.090339	-2.308117	-1.037625
H	1.717424	-0.959060	0.005327
H	-1.842134	0.494231	-1.476270
H	-3.420959	0.130055	-2.116725
H	3.807799	-3.097138	0.627885
H	3.493199	-1.684067	1.604934
H	-4.346973	2.092372	-0.782462
H	-3.201403	2.514116	-2.042178
H	4.529492	-1.642125	-1.268295
H	5.521760	-1.485011	0.159287
H	-2.787052	3.793032	-0.005788
H	-2.618865	2.339329	0.938182
H	3.352244	0.506876	-0.695815
H	4.314672	0.632503	0.775167
H	5.092166	0.746873	-0.798679
H	0.377631	0.948414	1.670994
H	-1.091629	1.698524	1.912965
H	1.894680	2.363546	0.261641
H	1.193232	2.574303	-1.241564

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C14	1.432751
N1	C16	1.267992
N2	C16	1.384381
N2	H42	1.007368
N2	H43	1.005282
N3	C16	1.387653
N3	H45	1.007448
N3	H44	1.008423
C4	H18	1.097098
C4	C5	1.523568
C4	H17	1.093543
C4	C6	1.525288
C5	H19	1.095278
C5	H20	1.094703
C5	C7	1.526306
C6	H22	1.095606
C6	C8	1.527605
C6	H21	1.094235
C7	H23	1.094618
C7	H24	1.096275
C7	C9	1.525552
C8	H26	1.095486
C8	H25	1.093779
C8	C10	1.527148
C9	H28	1.094112
C9	C11	1.525477
C9	H27	1.096081
C10	H29	1.092948
C10	C12	1.525390
C10	H30	1.093904
C11	H32	1.096010
C11	H31	1.094695
C11	C13	1.526049
C12	H34	1.092481
C12	H33	1.094978
C12	C14	1.529755
C13	H36	1.093209
C13	H35	1.094263
C13	C15	1.522744
C14	H37	1.094500
C14	H38	1.102197
C15	H39	1.090124
C15	H41	1.090487
C15	H40	1.092655

Total SCF energy

	Value	Units
Total Energy	-677.20163204	Eh
Nuclear Repulsion	1187.83209162	Eh
Electronic Energy	-1865.03372366	Eh
One Electron Energy	-3273.30401484	Eh
Two Electron Energy	1408.27029119	Eh
Potential Energy	-1351.02289736	Eh
Kinetic Energy	673.82126532	Eh
Virial Ratio	2.00501671
Dispersion correction	-0.020969469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83237	-4.53552	0.29684
y	-9.82634	9.45524	-0.37111
z	0.56878	-0.03319	0.53559
μ [Debye]			1.81998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20163204	Eh
Final Single Point Energy	-677.22260151
Nuclear Repulsion	1187.83209162	Eh
Dispersion correction	-0.020969469	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License