dodine_CONF109_gas

Title:	dodine_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402080
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_CONF109_gas
N	-1.080747	1.850241	0.642851
N	0.838568	2.506187	-0.589785
N	0.992726	1.940395	1.638486
C	-1.644704	-2.342244	0.266886
C	-0.408282	-1.742138	-0.389671
C	-2.924544	-2.192312	-0.557647
C	0.838720	-1.820840	0.479756
C	-3.260165	-0.756204	-0.959496
C	2.058701	-1.197952	-0.187212
C	-3.469245	0.189558	0.221248
C	3.286900	-1.162728	0.714563
C	-3.376407	1.668727	-0.140936
C	4.474817	-0.407070	0.125280
C	-1.953836	2.113146	-0.470795
C	5.032267	-1.026409	-1.149025
C	0.161103	2.091165	0.540709
H	-1.781465	-1.883873	1.250754
H	-1.473596	-3.405909	0.460171
H	-0.589113	-0.688999	-0.618067
H	-0.223686	-2.237829	-1.349544
H	-3.760242	-2.617060	0.007364
H	-2.837156	-2.798943	-1.464624
H	1.052889	-2.862418	0.743066
H	0.638461	-1.304533	1.425403
H	-2.468381	-0.378318	-1.611959
H	-4.161748	-0.762467	-1.579550
H	2.284909	-1.751145	-1.103761
H	1.812146	-0.179843	-0.509915
H	-4.444328	-0.016734	0.672173
H	-2.729664	0.002532	1.001762
H	3.591706	-2.185805	0.959641
H	3.013960	-0.702944	1.671606
H	-3.733496	2.268005	0.700152
H	-4.029340	1.898223	-0.989253
H	5.269350	-0.353573	0.874214
H	4.179925	0.628715	-0.075718
H	-1.624600	1.592431	-1.383609
H	-1.978036	3.183295	-0.728655
H	5.317844	-2.067515	-0.987618
H	4.306927	-1.007459	-1.962443
H	5.918719	-0.492830	-1.492660
H	1.644196	3.086940	-0.428890
H	0.270024	2.830823	-1.352337
H	1.870144	1.480451	1.446441
H	0.505352	1.510703	2.408331

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	1.269121
N1	C14	1.439309
N2	C16	1.381745
N2	H42	1.006080
N2	H43	1.005045
N3	C16	1.385440
N3	H44	1.009105
N3	H45	1.007388
C4	C6	1.529812
C4	C5	1.523133
C4	H18	1.094541
C4	H17	1.093985
C5	H19	1.092688
C5	H20	1.095966
C5	C7	1.522206
C6	H21	1.094550
C6	H22	1.094644
C6	C8	1.528571
C7	H24	1.095867
C7	H23	1.095484
C7	C9	1.523545
C8	H25	1.093356
C8	H26	1.094239
C8	C10	1.527199
C9	H27	1.094191
C9	C11	1.524110
C9	H28	1.096117
C10	H30	1.091403
C10	H29	1.093927
C10	C12	1.525692
C11	H32	1.096280
C11	H31	1.095288
C11	C13	1.526244
C12	H34	1.094820
C12	C14	1.526441
C12	H33	1.092738
C13	H35	1.093182
C13	H36	1.095542
C13	C15	1.522559
C14	H38	1.101043
C14	H37	1.101258
C15	H41	1.090224
C15	H40	1.090012
C15	H39	1.091562

Total SCF energy

	Value	Units
Total Energy	-677.20278933	Eh
Nuclear Repulsion	1199.97258830	Eh
Electronic Energy	-1877.17537763	Eh
One Electron Energy	-3297.84675856	Eh
Two Electron Energy	1420.67138093	Eh
Potential Energy	-1351.03013496	Eh
Kinetic Energy	673.82734563	Eh
Virial Ratio	2.00500936
Dispersion correction	-0.021479635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22462	-4.42596	0.79866
y	-8.58933	8.92627	0.33694
z	-3.94555	3.51572	-0.42983
μ [Debye]			2.45930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20278933	Eh
Final Single Point Energy	-677.22426896
Nuclear Repulsion	1199.9725883	Eh
Dispersion correction	-0.021479635	Eh

Report data

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