dodine_CONF401_gas

Title:	dodine_CONF401_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401991
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_CONF401_gas
N	-2.814674	3.573950	0.507994
N	-2.226320	5.846141	0.140535
N	-3.803876	4.800552	-1.169773
C	-0.540245	-2.751446	0.261255
C	-0.134076	-3.659182	-0.897671
C	-0.567118	-1.267275	-0.083641
C	1.264298	-3.416837	-1.462696
C	-1.078514	-0.400639	1.060491
C	2.386520	-3.603576	-0.448447
C	-1.156459	1.080423	0.713314
C	3.775546	-3.487782	-1.063573
C	-1.643878	1.937119	1.873367
C	4.900277	-3.694979	-0.056525
C	-1.799043	3.408059	1.512668
C	6.284769	-3.591758	-0.680207
C	-2.917565	4.676766	-0.111129
H	0.122573	-2.914732	1.116984
H	-1.535870	-3.052058	0.602343
H	-0.864772	-3.548825	-1.705184
H	-0.204626	-4.701401	-0.570328
H	-1.197188	-1.111991	-0.966675
H	0.434659	-0.928312	-0.367222
H	1.327984	-2.413065	-1.894255
H	1.423210	-4.105674	-2.298393
H	-2.071097	-0.751240	1.363834
H	-0.432912	-0.540007	1.935023
H	2.289581	-2.866410	0.355215
H	2.282200	-4.584122	0.029856
H	-0.169378	1.432722	0.391419
H	-1.824744	1.225403	-0.139508
H	3.885091	-2.504369	-1.533811
H	3.876598	-4.218741	-1.873421
H	-0.949607	1.848586	2.715210
H	-2.609722	1.563863	2.225924
H	4.784559	-4.675039	0.416200
H	4.805149	-2.960739	0.749139
H	-2.054017	3.963727	2.426186
H	-0.813116	3.788519	1.191369
H	6.421582	-4.337139	-1.465483
H	6.444733	-2.610726	-1.130547
H	7.070930	-3.746282	0.059181
H	-2.015186	6.408836	-0.666563
H	-1.452639	5.772288	0.778092
H	-4.352872	5.646018	-1.163058
H	-4.379255	3.978807	-1.260430

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	1.438192
N1	C16	1.268898
N2	H43	1.005244
N2	H42	1.006285
N2	C16	1.381518
N3	C16	1.386217
N3	H44	1.008094
N3	H45	1.007246
C4	H17	1.094652
C4	C5	1.527111
C4	C6	1.523955
C4	H18	1.094522
C5	H20	1.094692
C5	C7	1.527558
C5	H19	1.094611
C6	H21	1.095833
C6	C8	1.523687
C6	H22	1.094930
C7	H23	1.094467
C7	H24	1.094595
C7	C9	1.524124
C8	C10	1.523204
C8	H25	1.095518
C8	H26	1.095916
C9	C11	1.523542
C9	H28	1.095959
C9	H27	1.094844
C10	C12	1.522244
C10	H30	1.093128
C10	H29	1.096385
C11	H31	1.095548
C11	H32	1.095612
C11	C13	1.523843
C12	C14	1.522447
C12	H33	1.094783
C12	H34	1.093833
C13	H35	1.094247
C13	C15	1.521989
C13	H36	1.094190
C14	H37	1.099224
C14	H38	1.104552
C15	H39	1.091315
C15	H41	1.090239
C15	H40	1.091246

Total SCF energy

	Value	Units
Total Energy	-677.20624004	Eh
Nuclear Repulsion	1061.95001980	Eh
Electronic Energy	-1739.15625985	Eh
One Electron Energy	-3022.00615954	Eh
Two Electron Energy	1282.84989969	Eh
Potential Energy	-1351.03106063	Eh
Kinetic Energy	673.82482058	Eh
Virial Ratio	2.00501825
Dispersion correction	-0.015438334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.07873	-17.00191	0.07682
y	-19.64847	20.64286	0.99439
z	-0.57131	0.39677	-0.17453
μ [Debye]			2.57359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20624004	Eh
Final Single Point Energy	-677.22167838
Nuclear Repulsion	1061.9500198	Eh
Dispersion correction	-0.015438334	Eh

Report data

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