dodine_CONF147_gas

Title:	dodine_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402051
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_CONF147_gas
N	-3.267446	3.711906	1.413663
N	-3.503042	5.985903	0.759652
N	-2.470609	5.417434	2.735548
C	0.271437	-1.704363	-0.416201
C	1.763532	-1.977118	-0.554502
C	-0.075794	-0.222867	-0.350040
C	2.098351	-3.462814	-0.569249
C	-1.572945	0.033938	-0.237243
C	3.585737	-3.751620	-0.725826
C	-1.929174	1.508939	-0.108757
C	3.899039	-5.243222	-0.726522
C	-3.428793	1.749610	-0.012747
C	5.385617	-5.578637	-0.806229
C	-3.788623	3.217955	0.169202
C	6.054352	-5.128516	-2.098368
C	-3.106539	4.957178	1.593127
H	-0.105754	-2.202280	0.483699
H	-0.259396	-2.165352	-1.256393
H	2.300508	-1.491760	0.267748
H	2.135676	-1.509593	-1.472535
H	0.315476	0.284929	-1.238334
H	0.436084	0.232123	0.504764
H	1.548354	-3.950761	-1.381434
H	1.734764	-3.923407	0.355789
H	-2.078733	-0.392023	-1.111032
H	-1.968055	-0.507560	0.629241
H	3.943189	-3.291200	-1.652017
H	4.138878	-3.265124	0.085520
H	-1.444739	1.930800	0.775821
H	-1.527019	2.057795	-0.968504
H	3.375825	-5.722420	-1.561511
H	3.484046	-5.690675	0.182089
H	-3.838454	1.183406	0.828650
H	-3.922544	1.371548	-0.913797
H	5.508373	-6.659674	-0.699334
H	5.903832	-5.132750	0.048362
H	-3.411289	3.769923	-0.710378
H	-4.882319	3.315812	0.140243
H	6.052817	-4.043354	-2.203458
H	7.093701	-5.455295	-2.139833
H	5.545155	-5.543102	-2.970446
H	-2.887509	6.781714	0.733802
H	-3.824181	5.713049	-0.153151
H	-2.922152	6.200418	3.182028
H	-2.292602	4.665915	3.382002

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	1.436766
N1	C16	1.268385
N2	H42	1.006412
N2	H43	1.005380
N2	C16	1.382089
N3	H45	1.007159
N3	H44	1.008117
N3	C16	1.386134
C4	C6	1.523081
C4	C5	1.523112
C4	H18	1.095544
C4	H17	1.095452
C5	H19	1.095450
C5	H20	1.095379
C5	C7	1.523028
C6	H22	1.095320
C6	H21	1.095452
C6	C8	1.523198
C7	H24	1.095462
C7	C9	1.523234
C7	H23	1.095552
C8	C10	1.522838
C8	H25	1.095797
C8	H26	1.095503
C9	H27	1.094344
C9	H28	1.095868
C9	C11	1.524151
C10	H29	1.093216
C10	C12	1.521840
C10	H30	1.096420
C11	C13	1.526031
C11	H32	1.094535
C11	H31	1.095714
C12	C14	1.522702
C12	H33	1.093782
C12	H34	1.094811
C13	H36	1.094389
C13	H35	1.093223
C13	C15	1.522970
C14	H38	1.098447
C14	H37	1.104858
C15	H39	1.090240
C15	H40	1.090298
C15	H41	1.091642

Total SCF energy

	Value	Units
Total Energy	-677.20698782	Eh
Nuclear Repulsion	1032.29813820	Eh
Electronic Energy	-1709.50512602	Eh
One Electron Energy	-2962.69719211	Eh
Two Electron Energy	1253.19206609	Eh
Potential Energy	-1351.04378925	Eh
Kinetic Energy	673.83680143	Eh
Virial Ratio	2.00500149
Dispersion correction	-0.014790977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.11864	-17.25652	-0.13788
y	-21.99072	22.96172	0.97100
z	-8.46066	8.33503	-0.12563
μ [Debye]			2.51322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20698782	Eh
Final Single Point Energy	-677.2217788
Nuclear Repulsion	1032.2981382	Eh
Dispersion correction	-0.014790977	Eh

Report data

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