dodine_CONF93_gas

Title:	dodine_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401930
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_CONF93_gas
N	-2.301793	3.802170	0.415384
N	-4.164948	5.003425	1.295407
N	-2.019204	5.465935	1.975747
C	0.437124	-1.090381	-0.528994
C	1.312502	-2.199299	0.041423
C	-0.687691	-0.658155	0.402039
C	2.424211	-2.627461	-0.907304
C	-1.578225	0.420584	-0.202376
C	3.282298	-3.766273	-0.370546
C	-2.692441	0.872202	0.732536
C	4.382082	-4.189891	-1.335135
C	-3.711697	1.801208	0.079429
C	5.237518	-5.340842	-0.820091
C	-3.108964	3.073399	-0.521698
C	6.331534	-5.745790	-1.797390
C	-2.824717	4.683517	1.164882
H	0.008838	-1.424000	-1.480591
H	1.060153	-0.222419	-0.770250
H	0.687774	-3.066040	0.283357
H	1.748826	-1.869937	0.990582
H	-0.262469	-0.295503	1.344062
H	-1.298208	-1.529530	0.663542
H	3.062566	-1.765368	-1.129311
H	1.985012	-2.927970	-1.864853
H	-0.962168	1.282406	-0.474736
H	-2.011050	0.044581	-1.136997
H	3.729003	-3.468808	0.584385
H	2.643399	-4.627666	-0.147150
H	-3.221430	-0.005859	1.117030
H	-2.252878	1.370009	1.600340
H	5.025261	-3.329733	-1.551526
H	3.933295	-4.474978	-2.293072
H	-4.468661	2.072438	0.822408
H	-4.241162	1.263366	-0.714296
H	4.596796	-6.202498	-0.609402
H	5.686179	-5.059826	0.137508
H	-2.475279	2.800108	-1.369336
H	-3.925154	3.670651	-0.963341
H	7.006774	-4.913059	-2.001488
H	6.932697	-6.569091	-1.410986
H	5.910204	-6.065542	-2.751925
H	-4.357069	5.981201	1.439113
H	-4.782052	4.586784	0.619517
H	-2.362930	5.596500	2.914196
H	-1.064089	5.146841	1.961360

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	1.435533
N1	C16	1.269634
N2	H42	1.006781
N2	H43	1.005601
N2	C16	1.384051
N3	H45	1.007111
N3	H44	1.007909
N3	C16	1.385111
C4	H18	1.095321
C4	C5	1.523601
C4	H17	1.095567
C4	C6	1.522777
C5	H20	1.095336
C5	H19	1.095471
C5	C7	1.522926
C6	H21	1.095325
C6	H22	1.095632
C6	C8	1.523826
C7	H23	1.095440
C7	H24	1.095491
C7	C9	1.523586
C8	H26	1.096463
C8	H25	1.093821
C8	C10	1.522989
C9	H27	1.095410
C9	C11	1.522961
C9	H28	1.095489
C10	H30	1.092754
C10	H29	1.094832
C10	C12	1.525937
C11	C13	1.523722
C11	H32	1.095595
C11	H31	1.095617
C12	H34	1.095266
C12	H33	1.094796
C12	C14	1.530722
C13	H35	1.094242
C13	H36	1.094195
C13	C15	1.521830
C14	H37	1.093039
C14	H38	1.103596
C15	H39	1.091351
C15	H40	1.090197
C15	H41	1.091282

Total SCF energy

	Value	Units
Total Energy	-677.20561602	Eh
Nuclear Repulsion	1048.36982339	Eh
Electronic Energy	-1725.57543940	Eh
One Electron Energy	-2994.82495689	Eh
Two Electron Energy	1269.24951749	Eh
Potential Energy	-1351.03687148	Eh
Kinetic Energy	673.83125546	Eh
Virial Ratio	2.00500772
Dispersion correction	-0.015419201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87594	-15.59107	-0.71513
y	-22.24140	22.81007	0.56867
z	-5.38082	5.79448	0.41366
μ [Debye]			2.54931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20561602	Eh
Final Single Point Energy	-677.22103522
Nuclear Repulsion	1048.36982339	Eh
Dispersion correction	-0.015419201	Eh

Report data

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