dodine_CONF798_gas

Title:	dodine_CONF798_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401947
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_CONF798_gas
N	-2.912167	3.554959	1.010625
N	-2.060565	5.745302	0.661309
N	-4.305513	5.291898	0.428570
C	-0.183351	-1.516797	-0.502167
C	0.874977	-2.552179	-0.141794
C	-1.373200	-1.528403	0.449426
C	2.067745	-2.554252	-1.088440
C	-2.520423	-0.613291	0.029577
C	3.114525	-3.605095	-0.738563
C	-2.177970	0.870472	-0.072268
C	4.301220	-3.602826	-1.694620
C	-1.668873	1.478218	1.228117
C	5.335890	-4.690561	-1.418294
C	-1.596234	2.999084	1.178804
C	6.050444	-4.538467	-0.082102
C	-3.050055	4.782988	0.723272
H	-0.534519	-1.698003	-1.524349
H	0.275831	-0.522994	-0.515510
H	0.417468	-3.547524	-0.133958
H	1.222944	-2.375535	0.881919
H	-1.034238	-1.267898	1.457361
H	-1.756032	-2.551312	0.524182
H	2.534523	-1.563205	-1.088040
H	1.716840	-2.718921	-2.113095
H	-2.909061	-0.954462	-0.935388
H	-3.343344	-0.732532	0.741368
H	3.457013	-3.438965	0.287455
H	2.648461	-4.596884	-0.743223
H	-1.440394	1.035968	-0.865176
H	-3.074266	1.415380	-0.377185
H	4.790451	-2.622956	-1.662852
H	3.929723	-3.718418	-2.717751
H	-0.677428	1.084939	1.472776
H	-2.330873	1.192703	2.051353
H	6.077492	-4.683719	-2.221489
H	4.852204	-5.671084	-1.466040
H	-1.132075	3.354985	2.109566
H	-0.906089	3.285597	0.365693
H	6.819532	-5.300899	0.044045
H	6.538170	-3.564744	-0.006235
H	5.365371	-4.628414	0.761221
H	-2.194068	6.460971	-0.033507
H	-1.114544	5.406838	0.695866
H	-4.517477	6.171341	0.874099
H	-5.024130	4.605214	0.592458

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	1.438388
N1	C16	1.268716
N2	H43	1.005340
N2	H42	1.006367
N2	C16	1.381658
N3	H45	1.007375
N3	H44	1.008387
N3	C16	1.386367
C4	H18	1.094838
C4	C5	1.523792
C4	H17	1.095906
C4	C6	1.523616
C5	H19	1.095485
C5	H20	1.095569
C5	C7	1.522773
C6	H22	1.094756
C6	H21	1.094848
C6	C8	1.526376
C7	H23	1.095471
C7	H24	1.095522
C7	C9	1.523953
C8	C10	1.526171
C8	H25	1.094803
C8	H26	1.094561
C9	H28	1.095848
C9	C11	1.523908
C9	H27	1.094354
C10	H29	1.095495
C10	H30	1.092358
C10	C12	1.523002
C11	H32	1.094609
C11	C13	1.526455
C11	H31	1.095674
C12	H33	1.094299
C12	C14	1.523398
C12	H34	1.094294
C13	H36	1.094375
C13	H35	1.093226
C13	C15	1.522869
C14	H37	1.099285
C14	H38	1.104328
C15	H40	1.091682
C15	H39	1.090281
C15	H41	1.090234

Total SCF energy

	Value	Units
Total Energy	-677.20494218	Eh
Nuclear Repulsion	1058.74755808	Eh
Electronic Energy	-1735.95250026	Eh
One Electron Energy	-3015.58189395	Eh
Two Electron Energy	1279.62939369	Eh
Potential Energy	-1351.03323484	Eh
Kinetic Energy	673.82829267	Eh
Virial Ratio	2.00501114
Dispersion correction	-0.015652219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.56742	-17.37041	0.19701
y	-20.82102	21.80049	0.97947
z	-3.34689	3.22096	-0.12593
μ [Debye]			2.55957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20494218	Eh
Final Single Point Energy	-677.22059439
Nuclear Repulsion	1058.74755808	Eh
Dispersion correction	-0.015652219	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License