dodine_CONF941_gas

Title:	dodine_CONF941_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401928
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_CONF941_gas
N	-2.998390	3.575544	0.336931
N	-3.099765	4.424869	2.554764
N	-4.981531	4.319813	1.234833
C	0.058900	-1.195686	-0.202808
C	1.375168	-1.810806	0.254711
C	-0.651045	-0.401924	0.886971
C	2.088835	-2.578722	-0.850661
C	-2.038927	0.094262	0.487351
C	3.389542	-3.231335	-0.400165
C	-2.084680	0.988609	-0.749974
C	4.101669	-3.980417	-1.519374
C	-1.229555	2.248442	-0.668080
C	5.392269	-4.657180	-1.074288
C	-1.622958	3.181276	0.471122
C	6.092892	-5.397448	-2.204684
C	-3.620707	4.072052	1.324821
H	-0.605300	-1.990376	-0.561262
H	0.248335	-0.552691	-1.068164
H	1.188956	-2.479300	1.102277
H	2.034519	-1.022218	0.633860
H	-0.020187	0.441110	1.189250
H	-0.748282	-1.029223	1.779029
H	2.293280	-1.901738	-1.687142
H	1.417798	-3.348498	-1.247223
H	-2.683792	-0.772408	0.310513
H	-2.487944	0.622346	1.333711
H	4.058841	-2.466493	0.008617
H	3.182490	-3.920825	0.425423
H	-1.784753	0.413695	-1.630666
H	-3.119949	1.288306	-0.924734
H	4.320599	-3.286567	-2.338347
H	3.425772	-4.733626	-1.939084
H	-1.321797	2.797032	-1.608658
H	-0.170747	1.990323	-0.566059
H	5.173046	-5.354220	-0.259863
H	6.068679	-3.907227	-0.653195
H	-1.410798	2.675453	1.429246
H	-0.958510	4.055990	0.444291
H	5.451927	-6.173190	-2.626933
H	6.360718	-4.718238	-3.015713
H	7.009447	-5.878909	-1.862993
H	-3.714134	4.291308	3.340595
H	-2.159131	4.121448	2.738476
H	-5.270846	5.215893	1.594958
H	-5.318367	4.163663	0.298449

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	C16	1.268750
N1	C14	1.437104
N2	C16	1.381528
N2	H43	1.005289
N2	H42	1.006389
N3	C16	1.386119
N3	H45	1.007301
N3	H44	1.008143
C4	H18	1.094609
C4	C5	1.523239
C4	H17	1.095985
C4	C6	1.523712
C5	H20	1.095613
C5	H19	1.095412
C5	C7	1.523438
C6	H22	1.094864
C6	C8	1.527126
C6	H21	1.095473
C7	H23	1.095356
C7	C9	1.523381
C7	H24	1.095494
C8	H25	1.094641
C8	H26	1.093990
C8	C10	1.527391
C9	H27	1.095467
C9	C11	1.523443
C9	H28	1.095382
C10	H29	1.093664
C10	H30	1.091852
C10	C12	1.524836
C11	H31	1.095479
C11	C13	1.523732
C11	H32	1.095590
C12	H34	1.094581
C12	H33	1.092770
C12	C14	1.524049
C13	H35	1.094172
C13	H36	1.094203
C13	C15	1.522059
C14	H38	1.098788
C14	H37	1.104025
C15	H40	1.091249
C15	H41	1.090243
C15	H39	1.091286

Total SCF energy

	Value	Units
Total Energy	-677.20515351	Eh
Nuclear Repulsion	1069.48536868	Eh
Electronic Energy	-1746.69052219	Eh
One Electron Energy	-3037.00835044	Eh
Two Electron Energy	1290.31782825	Eh
Potential Energy	-1351.03604863	Eh
Kinetic Energy	673.83089513	Eh
Virial Ratio	2.00500757
Dispersion correction	-0.016231592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.06560	-19.24978	-0.18418
y	-19.91772	20.36985	0.45213
z	-5.17580	6.03124	0.85544
μ [Debye]			2.50352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20515351	Eh
Final Single Point Energy	-677.2213851
Nuclear Repulsion	1069.48536868	Eh
Dispersion correction	-0.016231592	Eh

Report data

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