dodine_CONF45_gas

Title:	dodine_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401985
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_CONF45_gas
N	-3.277292	3.764905	1.449488
N	-3.778222	5.957723	0.677237
N	-2.456891	5.622227	2.531035
C	0.307784	-1.624720	-0.419866
C	1.792901	-1.821890	-0.694585
C	-0.112129	-0.160656	-0.379112
C	2.218432	-3.284805	-0.693100
C	-1.599890	0.032250	-0.115858
C	3.701904	-3.482065	-0.977380
C	-2.016088	1.495548	-0.038061
C	4.134205	-4.942563	-0.951712
C	-3.504591	1.678941	0.218752
C	5.616831	-5.138510	-1.242640
C	-3.918130	3.140665	0.325270
C	6.043299	-6.599034	-1.208686
C	-3.195820	5.029150	1.518970
H	0.048987	-2.101059	0.532198
H	-0.275602	-2.149621	-1.184424
H	2.376112	-1.274741	0.054129
H	2.046634	-1.369747	-1.659555
H	0.155082	0.322189	-1.325688
H	0.462809	0.360112	0.394455
H	1.629894	-3.836137	-1.434556
H	1.972154	-3.731998	0.276117
H	-2.174500	-0.472008	-0.901215
H	-1.869343	-0.469827	0.820027
H	3.944731	-3.048452	-1.953599
H	4.289630	-2.917489	-0.245264
H	-1.455481	1.998605	0.754403
H	-1.744102	2.001439	-0.972201
H	3.543782	-5.510351	-1.679243
H	3.897076	-5.374170	0.026926
H	-3.783238	1.168787	1.145285
H	-4.079953	1.205754	-0.583705
H	6.205862	-4.568607	-0.517619
H	5.852502	-4.710981	-2.221894
H	-3.679974	3.630857	-0.635932
H	-5.011366	3.187452	0.424373
H	5.496246	-7.188932	-1.945997
H	7.106652	-6.712577	-1.420827
H	5.854568	-7.043820	-0.230156
H	-3.240362	6.793260	0.517174
H	-4.188716	5.593004	-0.164902
H	-2.909775	6.402669	2.981518
H	-2.137583	4.937013	3.197059

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	1.436738
N1	C16	1.268771
N2	H42	1.006497
N2	H43	1.005347
N2	C16	1.382011
N3	H45	1.007504
N3	H44	1.008528
N3	C16	1.386374
C4	H17	1.095582
C4	C5	1.523128
C4	C6	1.523637
C4	H18	1.095632
C5	C7	1.523548
C5	H20	1.095436
C5	H19	1.095482
C6	C8	1.523138
C6	H22	1.095518
C6	H21	1.095695
C7	H24	1.095452
C7	C9	1.523291
C7	H23	1.095491
C8	C10	1.523323
C8	H26	1.095704
C8	H25	1.096010
C9	H27	1.095440
C9	H28	1.095519
C9	C11	1.523351
C10	H29	1.093319
C10	C12	1.521587
C10	H30	1.096595
C11	C13	1.523553
C11	H32	1.095558
C11	H31	1.095575
C12	C14	1.522826
C12	H33	1.093785
C12	H34	1.094936
C13	H35	1.094259
C13	C15	1.521893
C13	H36	1.094194
C14	H38	1.098715
C14	H37	1.104951
C15	H41	1.091318
C15	H39	1.091272
C15	H40	1.090236

Total SCF energy

	Value	Units
Total Energy	-677.20807277	Eh
Nuclear Repulsion	1025.82188283	Eh
Electronic Energy	-1703.02995561	Eh
One Electron Energy	-2949.73988948	Eh
Two Electron Energy	1246.70993387	Eh
Potential Energy	-1351.03414121	Eh
Kinetic Energy	673.82606844	Eh
Virial Ratio	2.00501911
Dispersion correction	-0.014500979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.27052	-17.50521	-0.23468
y	-23.44258	24.42893	0.98634
z	-7.58867	7.39279	-0.19589
μ [Debye]			2.62474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20807277	Eh
Final Single Point Energy	-677.22257375
Nuclear Repulsion	1025.82188283	Eh
Dispersion correction	-0.014500979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License