dodine_CONF176_gas

Title:	dodine_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402037
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_CONF176_gas
N	-0.680659	1.679369	-0.127675
N	-0.059636	3.782687	-1.032522
N	1.110926	1.875141	-1.565204
C	-1.343484	-2.261901	-1.017813
C	-0.398557	-3.389000	-0.607304
C	-1.975474	-1.512658	0.146914
C	0.729551	-2.978259	0.338207
C	-2.955570	-0.442734	-0.314599
C	1.565118	-1.802630	-0.154425
C	-3.476426	0.448951	0.809618
C	2.772164	-1.515686	0.729716
C	-2.432903	1.280012	1.555154
C	3.590941	-0.317028	0.267155
C	-1.682605	2.298216	0.704592
C	4.800434	-0.049862	1.151539
C	0.055624	2.418977	-0.852526
H	-2.130224	-2.678996	-1.654819
H	-0.810932	-1.539444	-1.644861
H	0.036921	-3.828732	-1.510376
H	-0.977226	-4.188769	-0.134568
H	-1.186618	-1.041351	0.736268
H	-2.482481	-2.218934	0.814943
H	1.381972	-3.842846	0.496810
H	0.319769	-2.734785	1.323155
H	-2.472915	0.172559	-1.076343
H	-3.810270	-0.923668	-0.802046
H	1.903620	-1.997710	-1.179321
H	0.936819	-0.906349	-0.196873
H	-4.229516	1.130345	0.399263
H	-4.006697	-0.171645	1.539768
H	3.414251	-2.402718	0.768938
H	2.433466	-1.344977	1.757444
H	-1.702617	0.637071	2.052471
H	-2.948303	1.822456	2.353433
H	2.953451	0.571059	0.238463
H	3.923259	-0.481309	-0.762982
H	-2.422975	2.855258	0.107664
H	-1.230742	3.035727	1.387892
H	5.370197	0.812121	0.803615
H	4.500100	0.149429	2.181645
H	5.476280	-0.906637	1.169088
H	0.802231	4.277076	-1.190067
H	-0.677422	4.263430	-0.402307
H	1.206796	2.216529	-2.508915
H	1.110891	0.868266	-1.526401

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	1.442060
N1	C16	1.270646
N2	H42	1.006010
N2	C16	1.380358
N2	H43	1.004960
N3	H45	1.007622
N3	H44	1.008131
N3	C16	1.384677
C4	H18	1.094872
C4	C5	1.527009
C4	H17	1.094854
C4	C6	1.522290
C5	H20	1.094517
C5	C7	1.528178
C5	H19	1.094781
C6	C8	1.522603
C6	H21	1.091679
C6	H22	1.096424
C7	H23	1.094677
C7	C9	1.524127
C7	H24	1.094223
C8	H25	1.091694
C8	H26	1.095178
C8	C10	1.526518
C9	H28	1.095391
C9	H27	1.096837
C9	C11	1.523484
C10	C12	1.528210
C10	H29	1.095369
C10	H30	1.095192
C11	H31	1.095737
C11	H32	1.095483
C11	C13	1.523529
C12	H33	1.092710
C12	H34	1.094135
C12	C14	1.524186
C13	H36	1.094809
C13	H35	1.093579
C13	C15	1.521968
C14	H37	1.102164
C14	H38	1.102271
C15	H39	1.090273
C15	H40	1.091346
C15	H41	1.091393

Total SCF energy

	Value	Units
Total Energy	-677.20269897	Eh
Nuclear Repulsion	1192.10111652	Eh
Electronic Energy	-1869.30381549	Eh
One Electron Energy	-3282.51224204	Eh
Two Electron Energy	1413.20842655	Eh
Potential Energy	-1351.03144943	Eh
Kinetic Energy	673.82875046	Eh
Virial Ratio	2.00500713
Dispersion correction	-0.020122237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.28748	-4.02196	0.26552
y	-7.87845	8.91455	1.03610
z	3.48668	-3.88084	-0.39416
μ [Debye]			2.89738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20269897	Eh
Final Single Point Energy	-677.22282121
Nuclear Repulsion	1192.10111652	Eh
Dispersion correction	-0.020122237	Eh

Report data

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