dodine_CONF72_gas

Title:	dodine_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401953
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_CONF72_gas
N	-0.767626	3.097946	0.414063
N	0.741439	2.090793	-1.130704
N	1.455201	3.688072	0.360851
C	-1.659170	-2.364130	-0.862859
C	-0.550023	-3.414362	-0.845596
C	-2.249496	-2.069626	0.511379
C	0.661661	-3.073616	0.019966
C	-3.459869	-1.138501	0.484491
C	1.386095	-1.793992	-0.381010
C	-3.211656	0.225460	-0.156532
C	2.639924	-1.541808	0.447336
C	-2.055476	1.000356	0.459759
C	3.383274	-0.271204	0.054721
C	-1.893421	2.397835	-0.137517
C	4.618656	-0.018749	0.906922
C	0.381745	2.946212	-0.103199
H	-2.457643	-2.711663	-1.526753
H	-1.283440	-1.441709	-1.316348
H	-0.213277	-3.589177	-1.872415
H	-0.969849	-4.365199	-0.502291
H	-1.479824	-1.648710	1.164586
H	-2.546273	-3.013783	0.979756
H	1.366380	-3.909712	-0.030332
H	0.364442	-3.006289	1.071138
H	-4.280448	-1.632458	-0.045313
H	-3.810502	-0.990511	1.510399
H	1.654564	-1.846058	-1.442518
H	0.719201	-0.931433	-0.282365
H	-3.033787	0.102532	-1.230225
H	-4.127710	0.819432	-0.078115
H	3.315211	-2.400101	0.357526
H	2.366401	-1.486569	1.506806
H	-1.120306	0.447229	0.325960
H	-2.194097	1.094230	1.540747
H	2.697679	0.577937	0.124853
H	3.672567	-0.333521	-0.999126
H	-1.865475	2.311134	-1.238922
H	-2.796126	2.977291	0.074842
H	5.329902	-0.842678	0.828823
H	5.139392	0.890729	0.604393
H	4.357868	0.086777	1.961441
H	1.462112	2.433476	-1.744250
H	-0.016148	1.659543	-1.632337
H	2.311886	3.168448	0.475765
H	1.212850	4.206477	1.189639

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	1.435901
N1	C16	1.269503
N2	H43	1.005759
N2	C16	1.384517
N2	H42	1.006598
N3	H44	1.008525
N3	C16	1.384921
N3	H45	1.007158
C4	H18	1.094388
C4	H17	1.095031
C4	C5	1.527577
C4	C6	1.524384
C5	H20	1.094625
C5	H19	1.094676
C5	C7	1.527574
C6	H22	1.094937
C6	H21	1.093730
C6	C8	1.527324
C7	H24	1.094456
C7	C9	1.524147
C7	H23	1.094630
C8	H26	1.094227
C8	H25	1.094548
C8	C10	1.527387
C9	H27	1.096169
C9	H28	1.094754
C9	C11	1.523759
C10	H29	1.095247
C10	H30	1.094581
C10	C12	1.522180
C11	C13	1.523532
C11	H31	1.095785
C11	H32	1.095602
C12	H33	1.094712
C12	H34	1.093875
C12	C14	1.528381
C13	H35	1.093618
C13	C15	1.521890
C13	H36	1.094608
C14	H38	1.093500
C14	H37	1.105166
C15	H40	1.090798
C15	H41	1.091401
C15	H39	1.091251

Total SCF energy

	Value	Units
Total Energy	-677.20262411	Eh
Nuclear Repulsion	1182.95155011	Eh
Electronic Energy	-1860.15417422	Eh
One Electron Energy	-3263.51010586	Eh
Two Electron Energy	1403.35593164	Eh
Potential Energy	-1351.02797520	Eh
Kinetic Energy	673.82535109	Eh
Virial Ratio	2.00501209
Dispersion correction	-0.020197617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58510	-3.05350	0.53160
y	-12.66171	12.25219	-0.40952
z	-0.16108	-0.36993	-0.53101
μ [Debye]			2.17509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20262411	Eh
Final Single Point Energy	-677.22282173
Nuclear Repulsion	1182.95155011	Eh
Dispersion correction	-0.020197617	Eh

Report data

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