dodine_CONF298_gas

Title:	dodine_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402009
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_CONF298_gas
N	-1.170310	2.672302	-0.325466
N	0.311564	1.972142	1.412216
N	1.083967	2.433065	-0.699293
C	-1.555178	-2.921425	0.062733
C	-0.418079	-2.488723	0.987461
C	-2.076089	-1.831612	-0.872872
C	0.777356	-1.874640	0.268541
C	-2.534525	-0.564197	-0.162336
C	1.909010	-1.504875	1.220767
C	-2.996488	0.517338	-1.130558
C	3.051840	-0.734635	0.564024
C	-3.443296	1.814308	-0.463664
C	3.838522	-1.536640	-0.466375
C	-2.372709	2.449110	0.423024
C	4.997889	-0.747479	-1.057999
C	-0.026272	2.371583	0.131919
H	-2.380837	-3.296582	0.675226
H	-1.220774	-3.771273	-0.540333
H	-0.083155	-3.358185	1.561982
H	-0.794531	-1.777615	1.729985
H	-2.904746	-2.237956	-1.460804
H	-1.302358	-1.569016	-1.601044
H	0.469481	-0.975793	-0.276131
H	1.138792	-2.575029	-0.490997
H	-3.336648	-0.805708	0.544774
H	-1.707983	-0.176380	0.439356
H	1.495322	-0.905387	2.040515
H	2.302374	-2.409285	1.697110
H	-2.182726	0.744267	-1.824197
H	-3.818459	0.129994	-1.740630
H	3.742537	-0.387919	1.339841
H	2.653525	0.165405	0.080506
H	-4.338903	1.639124	0.141024
H	-3.725146	2.531414	-1.238394
H	3.175140	-1.859529	-1.272514
H	4.216281	-2.451966	0.000167
H	-2.754811	3.405289	0.797566
H	-2.249119	1.815514	1.316670
H	5.547948	-1.332989	-1.794821
H	4.644695	0.157757	-1.554484
H	5.705867	-0.442640	-0.285268
H	1.045872	1.284999	1.469514
H	-0.452954	1.778023	2.034845
H	1.891650	2.872755	-0.286038
H	0.850071	2.833867	-1.593585

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	1.433811
N1	C16	1.268249
N2	H42	1.007302
N2	C16	1.383057
N2	H43	1.004906
N3	H44	1.008196
N3	H45	1.007526
N3	C16	1.388281
C4	C5	1.528184
C4	H17	1.094351
C4	C6	1.527873
C4	H18	1.094421
C5	H19	1.094629
C5	H20	1.094866
C5	C7	1.524142
C6	H22	1.094464
C6	C8	1.523603
C6	H21	1.094281
C7	H23	1.095162
C7	C9	1.524500
C7	H24	1.094568
C8	H26	1.093438
C8	H25	1.096236
C8	C10	1.523346
C9	C11	1.526644
C9	H28	1.095260
C9	H27	1.096590
C10	H30	1.094468
C10	H29	1.093088
C10	C12	1.525292
C11	H32	1.096593
C11	H31	1.095065
C11	C13	1.524402
C12	H33	1.094737
C12	H34	1.092651
C12	C14	1.528184
C13	C15	1.522145
C13	H35	1.092791
C13	H36	1.094616
C14	H38	1.102416
C14	H37	1.095702
C15	H39	1.090089
C15	H40	1.091190
C15	H41	1.091454

Total SCF energy

	Value	Units
Total Energy	-677.20307187	Eh
Nuclear Repulsion	1197.68882186	Eh
Electronic Energy	-1874.89189373	Eh
One Electron Energy	-3293.05709560	Eh
Two Electron Energy	1418.16520188	Eh
Potential Energy	-1351.02760685	Eh
Kinetic Energy	673.82453498	Eh
Virial Ratio	2.00501397
Dispersion correction	-0.021056223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.44255	-4.89681	0.54575
y	-10.66104	10.42549	-0.23555
z	-0.00904	0.49909	0.49005
μ [Debye]			1.95813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20307187	Eh
Final Single Point Energy	-677.22412809
Nuclear Repulsion	1197.68882186	Eh
Dispersion correction	-0.021056223	Eh

Report data

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