dodine_CONF135_gas

Title:	dodine_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402065
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_CONF135_gas
N	-2.336058	3.886439	0.089848
N	-2.615350	5.588249	1.724656
N	-0.837160	5.624786	0.264512
C	-0.916687	-2.644089	-0.614104
C	0.265475	-3.519350	-0.208846
C	-0.942672	-1.273083	0.051768
C	1.624992	-2.978505	-0.636324
C	-2.184136	-0.462740	-0.298658
C	2.772949	-3.921853	-0.300552
C	-2.203415	0.916228	0.347311
C	4.136194	-3.388303	-0.720493
C	-3.445638	1.723621	0.000457
C	5.283834	-4.332625	-0.386043
C	-3.436643	3.119785	0.607606
C	6.642408	-3.789534	-0.804397
C	-1.980559	4.955856	0.672848
H	-1.845433	-3.171178	-0.373643
H	-0.918499	-2.518887	-1.702476
H	0.131310	-4.516514	-0.640266
H	0.256713	-3.660343	0.877584
H	-0.054260	-0.700448	-0.230962
H	-0.885648	-1.398487	1.138995
H	1.810094	-2.009424	-0.163003
H	1.614699	-2.788578	-1.715540
H	-2.249109	-0.352459	-1.386679
H	-3.078216	-1.021981	-0.000747
H	2.777073	-4.119048	0.777082
H	2.598424	-4.890949	-0.780919
H	-2.133734	0.807864	1.436110
H	-1.319245	1.480929	0.040579
H	4.312211	-2.420098	-0.238937
H	4.132614	-3.189469	-1.797834
H	-4.340797	1.193646	0.341706
H	-3.532910	1.816542	-1.085872
H	5.110379	-5.298232	-0.870726
H	5.285295	-4.533245	0.689649
H	-4.396306	3.604422	0.379318
H	-3.404259	3.013107	1.706560
H	6.683005	-3.611248	-1.880268
H	6.860046	-2.842060	-0.308591
H	7.446462	-4.482552	-0.555670
H	-2.009280	6.050581	2.381757
H	-3.350449	5.068342	2.171754
H	-0.941952	6.623987	0.180248
H	-0.454382	5.214988	-0.572310

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	1.268827
N1	C14	1.437748
N2	C16	1.381731
N2	H42	1.006406
N2	H43	1.005271
N3	H45	1.007335
N3	C16	1.386206
N3	H44	1.008209
C4	H17	1.094629
C4	H18	1.095551
C4	C6	1.524375
C4	C5	1.525720
C5	C7	1.524315
C5	H20	1.095576
C5	H19	1.094742
C6	H22	1.095920
C6	C8	1.523380
C6	H21	1.094131
C7	H24	1.095849
C7	H23	1.094264
C7	C9	1.523304
C8	H26	1.095847
C8	H25	1.095524
C8	C10	1.522892
C9	H27	1.095535
C9	H28	1.095609
C9	C11	1.522978
C10	C12	1.521614
C10	H29	1.096395
C10	H30	1.093036
C11	H32	1.095542
C11	H31	1.095582
C11	C13	1.523377
C12	C14	1.522493
C12	H34	1.093783
C12	H33	1.094821
C13	H36	1.094241
C13	H35	1.094258
C13	C15	1.521740
C14	H37	1.099064
C14	H38	1.104594
C15	H41	1.090249
C15	H39	1.091299
C15	H40	1.091282

Total SCF energy

	Value	Units
Total Energy	-677.20702761	Eh
Nuclear Repulsion	1046.32652612	Eh
Electronic Energy	-1723.53355373	Eh
One Electron Energy	-2990.77394476	Eh
Two Electron Energy	1267.24039103	Eh
Potential Energy	-1351.04023934	Eh
Kinetic Energy	673.83321173	Eh
Virial Ratio	2.00500690
Dispersion correction	-0.014844609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.12924	-13.23724	-0.10800
y	-21.33007	22.13825	0.80818
z	-1.96748	2.57700	0.60952
μ [Debye]			2.58756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20702761	Eh
Final Single Point Energy	-677.22187222
Nuclear Repulsion	1046.32652612	Eh
Dispersion correction	-0.014844609	Eh

Report data

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