dodine_CONF403_gas

Title:	dodine_CONF403_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401990
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_CONF403_gas
N	-2.023154	3.906968	0.092783
N	-2.502056	5.437109	1.848709
N	-0.473644	5.469586	0.764238
C	-0.893316	-2.703850	-0.696110
C	0.138593	-3.675347	-0.129469
C	-0.940548	-1.350018	0.003716
C	1.585846	-3.223864	-0.293804
C	-2.033643	-0.437601	-0.540131
C	2.587668	-4.268634	0.185675
C	-2.097243	0.915457	0.157034
C	4.042555	-3.809887	0.151509
C	-3.180991	1.825286	-0.404325
C	4.581953	-3.520404	-1.244784
C	-3.245997	3.179188	0.289681
C	6.053673	-3.131814	-1.233331
C	-1.718609	4.867865	0.863275
H	-1.883774	-3.166369	-0.636277
H	-0.699017	-2.553724	-1.763914
H	0.014665	-4.646576	-0.619537
H	-0.068927	-3.848596	0.932473
H	0.024443	-0.842748	-0.090799
H	-1.095010	-1.503535	1.077909
H	1.752806	-2.293217	0.258014
H	1.765164	-2.986486	-1.347331
H	-1.874492	-0.284911	-1.613317
H	-3.003081	-0.941092	-0.451306
H	2.333402	-4.556247	1.210806
H	2.479442	-5.178620	-0.414793
H	-2.270903	0.763039	1.228832
H	-1.132135	1.422155	0.075077
H	4.667887	-4.578476	0.617130
H	4.155601	-2.915798	0.774683
H	-4.156934	1.336568	-0.316995
H	-3.008471	1.987730	-1.472090
H	4.003045	-2.719467	-1.711790
H	4.439678	-4.403109	-1.876325
H	-4.101472	3.737176	-0.115330
H	-3.477430	3.001969	1.355530
H	6.671057	-3.926351	-0.810787
H	6.423535	-2.927373	-2.238310
H	6.220460	-2.235559	-0.633349
H	-2.007039	5.759261	2.663340
H	-3.348684	4.946042	2.078352
H	-0.489992	6.477548	0.787108
H	0.036644	5.119707	-0.030746

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	1.268751
N1	C14	1.436585
N2	C16	1.381632
N2	H42	1.006204
N2	H43	1.005317
N3	H44	1.008354
N3	H45	1.007377
N3	C16	1.386295
C4	H18	1.095671
C4	H17	1.094765
C4	C6	1.524745
C4	C5	1.526344
C5	C7	1.524921
C5	H20	1.095810
C5	H19	1.094902
C6	H22	1.096046
C6	C8	1.524182
C6	H21	1.094287
C7	H24	1.094725
C7	H23	1.094752
C7	C9	1.524825
C8	H26	1.095994
C8	H25	1.095615
C8	C10	1.523434
C9	C11	1.525881
C9	H27	1.094653
C9	H28	1.095604
C10	H30	1.093112
C10	H29	1.096421
C10	C12	1.522308
C11	H31	1.094793
C11	C13	1.524593
C11	H32	1.095683
C12	H34	1.093743
C12	C14	1.522800
C12	H33	1.094960
C13	H36	1.094648
C13	C15	1.522200
C13	H35	1.093037
C14	H37	1.098737
C14	H38	1.104990
C15	H41	1.091361
C15	H40	1.090219
C15	H39	1.091327

Total SCF energy

	Value	Units
Total Energy	-677.20579001	Eh
Nuclear Repulsion	1057.18974055	Eh
Electronic Energy	-1734.39553056	Eh
One Electron Energy	-3012.49279507	Eh
Two Electron Energy	1278.09726451	Eh
Potential Energy	-1351.02876518	Eh
Kinetic Energy	673.82297517	Eh
Virial Ratio	2.00502033
Dispersion correction	-0.015208575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.45083	-11.62906	-0.17823
y	-20.66050	21.39226	0.73176
z	-2.88612	3.54399	0.65787
μ [Debye]			2.54183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20579001	Eh
Final Single Point Energy	-677.22099859
Nuclear Repulsion	1057.18974055	Eh
Dispersion correction	-0.015208575	Eh

Report data

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