dodine_CONF108_gas

Title:	dodine_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402081
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_CONF108_gas
N	-0.473752	1.794840	-0.336356
N	-0.530701	3.887112	0.803477
N	1.261116	2.468582	1.017798
C	-1.645885	-2.571748	0.477272
C	-0.326565	-2.214863	-0.197667
C	-2.880414	-2.240740	-0.361547
C	0.889144	-2.679286	0.596373
C	-2.947577	-0.799007	-0.860761
C	2.225665	-2.315120	-0.046824
C	-2.946911	0.242289	0.251964
C	2.526895	-0.819957	-0.028768
C	-2.948163	1.681462	-0.253517
C	3.815367	-0.425805	-0.745339
C	-1.693857	2.065351	-1.046617
C	5.078411	-1.014011	-0.131203
C	0.022026	2.673058	0.438422
H	-1.702015	-2.061229	1.443685
H	-1.659096	-3.641553	0.709728
H	-0.278084	-1.133139	-0.349066
H	-0.294094	-2.665466	-1.196779
H	-3.778348	-2.465791	0.222621
H	-2.909921	-2.910258	-1.226977
H	0.837834	-3.765177	0.724026
H	0.847932	-2.257872	1.607288
H	-2.110103	-0.617173	-1.538990
H	-3.851559	-0.676055	-1.466420
H	3.024735	-2.854298	0.469250
H	2.238838	-2.674462	-1.082144
H	-3.825166	0.086576	0.886757
H	-2.075596	0.103293	0.895604
H	2.582658	-0.491270	1.017685
H	1.695422	-0.271552	-0.481066
H	-3.053959	2.354889	0.603062
H	-3.825094	1.853014	-0.886835
H	3.893872	0.664913	-0.750543
H	3.745709	-0.723991	-1.795732
H	-1.672204	1.496130	-1.978856
H	-1.793350	3.116921	-1.364948
H	5.971506	-0.640759	-0.633222
H	5.163084	-0.751982	0.925432
H	5.100211	-2.101740	-0.201324
H	0.126472	4.641587	0.914468
H	-1.355103	4.165939	0.299879
H	1.323367	2.727682	1.989666
H	1.606437	1.537631	0.847666

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	1.437464
N1	C16	1.271748
N2	H43	1.005482
N2	C16	1.383004
N2	H42	1.006692
N3	H45	1.007403
N3	H44	1.007738
N3	C16	1.383051
C4	C5	1.524308
C4	H17	1.094410
C4	H18	1.094848
C4	C6	1.528805
C5	H20	1.096505
C5	H19	1.093343
C5	C7	1.524512
C6	H22	1.094575
C6	C8	1.527193
C6	H21	1.094617
C7	H24	1.096010
C7	H23	1.094572
C7	C9	1.527288
C8	H26	1.095045
C8	H25	1.092896
C8	C10	1.523960
C9	C11	1.525312
C9	H28	1.095987
C9	H27	1.093416
C10	H30	1.092146
C10	C12	1.525363
C10	H29	1.094779
C11	C13	1.526103
C11	H32	1.093924
C11	H31	1.098275
C12	H33	1.094726
C12	C14	1.532861
C12	H34	1.095230
C13	H36	1.094117
C13	H35	1.093552
C13	C15	1.522639
C14	H37	1.092498
C14	H38	1.103192
C15	H41	1.090205
C15	H40	1.091928
C15	H39	1.090394

Total SCF energy

	Value	Units
Total Energy	-677.20213646	Eh
Nuclear Repulsion	1186.20798480	Eh
Electronic Energy	-1863.41012126	Eh
One Electron Energy	-3270.58082883	Eh
Two Electron Energy	1407.17070757	Eh
Potential Energy	-1351.02504146	Eh
Kinetic Energy	673.82290500	Eh
Virial Ratio	2.00501501
Dispersion correction	-0.020111765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01625	-4.03278	-0.01653
y	-9.65599	10.57032	0.91433
z	-0.87929	1.27288	0.39359
μ [Debye]			2.53057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20213646	Eh
Final Single Point Energy	-677.22224822
Nuclear Repulsion	1186.2079848	Eh
Dispersion correction	-0.020111765	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License