dodine_CONF1471_gas

Title:	dodine_CONF1471_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402050
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_CONF1471_gas
N	-1.914987	3.269805	1.229435
N	-2.387710	5.412713	0.312111
N	-0.322055	4.929697	1.202193
C	0.287392	-1.284401	-0.795552
C	1.188290	-2.087974	-1.725998
C	-1.188499	-1.618138	-0.981507
C	2.667823	-1.721668	-1.642281
C	-2.120485	-0.941760	0.019415
C	3.298612	-1.884059	-0.259173
C	-2.138092	0.580137	-0.062604
C	3.155094	-3.271949	0.360227
C	-3.158236	1.207564	0.876843
C	3.776965	-4.395994	-0.460158
C	-3.178898	2.728798	0.810906
C	3.678979	-5.748874	0.230221
C	-1.595012	4.458417	0.922386
H	0.456849	-0.216511	-0.964740
H	0.563464	-1.470546	0.247796
H	0.852639	-1.943356	-2.757834
H	1.055641	-3.156305	-1.523661
H	-1.315757	-2.702974	-0.904441
H	-1.494663	-1.353687	-1.999756
H	2.795370	-0.682222	-1.960354
H	3.221471	-2.320780	-2.370888
H	-3.136215	-1.319740	-0.136818
H	-1.842249	-1.245424	1.034715
H	4.362007	-1.634553	-0.330926
H	2.870406	-1.146963	0.425636
H	-1.152554	0.988220	0.172285
H	-2.358071	0.884223	-1.093302
H	2.097682	-3.496373	0.537164
H	3.619817	-3.259639	1.351208
H	-2.945049	0.904368	1.905945
H	-4.158719	0.830158	0.641224
H	4.827077	-4.160004	-0.660082
H	3.292313	-4.456845	-1.438474
H	-3.453892	3.017994	-0.219342
H	-3.991732	3.094125	1.453474
H	4.125459	-6.541315	-0.371059
H	4.190059	-5.739605	1.194447
H	2.638951	-6.022988	0.415255
H	-1.906048	6.035406	-0.314876
H	-3.260281	5.083566	-0.063335
H	-0.293747	5.855312	1.600866
H	0.201029	4.266528	1.751120

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	1.268646
N1	C14	1.437124
N2	C16	1.382565
N2	H42	1.006408
N2	H43	1.005325
N3	H45	1.007338
N3	C16	1.385935
N3	H44	1.008219
C4	H18	1.095190
C4	C5	1.524164
C4	H17	1.094408
C4	C6	1.524537
C5	C7	1.526501
C5	H19	1.094651
C5	H20	1.095384
C6	H22	1.095674
C6	H21	1.094990
C6	C8	1.525756
C7	H24	1.093768
C7	H23	1.094480
C7	C9	1.528808
C8	C10	1.524207
C8	H26	1.095656
C8	H25	1.094982
C9	H27	1.094628
C9	H28	1.093451
C9	C11	1.526595
C10	C12	1.522143
C10	H29	1.092241
C10	H30	1.096904
C11	H32	1.094606
C11	H31	1.095351
C11	C13	1.524215
C12	C14	1.522803
C12	H33	1.093813
C12	H34	1.094951
C13	C15	1.522008
C13	H35	1.094713
C13	H36	1.093477
C14	H37	1.104838
C14	H38	1.098661
C15	H40	1.091339
C15	H41	1.091345
C15	H39	1.090342

Total SCF energy

	Value	Units
Total Energy	-677.20388211	Eh
Nuclear Repulsion	1092.80456416	Eh
Electronic Energy	-1770.00844627	Eh
One Electron Energy	-3083.75291009	Eh
Two Electron Energy	1313.74446382	Eh
Potential Energy	-1351.02936593	Eh
Kinetic Energy	673.82548382	Eh
Virial Ratio	2.00501376
Dispersion correction	-0.016494210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.07051	-9.21296	-0.14245
y	-20.56045	21.54941	0.98896
z	-4.27259	3.97314	-0.29945
μ [Debye]			2.65128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20388211	Eh
Final Single Point Energy	-677.22037632
Nuclear Repulsion	1092.80456416	Eh
Dispersion correction	-0.016494210	Eh

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