dodine_CONF200_gas

Title:	dodine_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402030
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_CONF200_gas
N	0.092050	1.930184	0.116771
N	-1.012263	3.011225	-1.703736
N	1.039639	2.015429	-1.970869
C	-1.453786	-1.764571	-0.933616
C	-0.462769	-2.899536	-1.178312
C	-2.142506	-1.825912	0.425266
C	0.721729	-2.943658	-0.215318
C	-3.215436	-0.754402	0.622114
C	1.562433	-1.670766	-0.189873
C	-2.712214	0.680128	0.472120
C	2.848893	-1.843425	0.610643
C	-1.706831	1.106858	1.538297
C	3.718853	-0.591969	0.692471
C	-0.857423	2.306880	1.124282
C	3.117501	0.527207	1.533355
C	0.010931	2.309653	-1.092110
H	-2.216273	-1.786325	-1.719590
H	-0.938431	-0.806807	-1.044980
H	-0.079636	-2.816000	-2.200517
H	-0.992260	-3.856704	-1.134440
H	-1.396326	-1.753231	1.221447
H	-2.605498	-2.810570	0.547703
H	1.360756	-3.787512	-0.495304
H	0.374704	-3.165353	0.798831
H	-4.018227	-0.922807	-0.102598
H	-3.670594	-0.880596	1.609541
H	1.818675	-1.387050	-1.218909
H	0.977228	-0.839197	0.212632
H	-2.273615	0.798585	-0.521382
H	-3.568700	1.361484	0.498700
H	3.431041	-2.657033	0.165801
H	2.602530	-2.174267	1.625918
H	-1.016369	0.291987	1.769274
H	-2.233556	1.335687	2.469431
H	3.923023	-0.227012	-0.320426
H	4.692306	-0.867299	1.107451
H	-1.522478	3.143744	0.850626
H	-0.299615	2.655431	1.998138
H	3.802611	1.373036	1.605949
H	2.179408	0.903750	1.123884
H	2.920136	0.181288	2.550401
H	-0.715779	3.684286	-2.390905
H	-1.726234	3.368906	-1.093286
H	0.741309	1.689922	-2.877032
H	1.723569	1.404987	-1.551851

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	1.269634
N1	C14	1.434739
N2	H43	1.005156
N2	H42	1.006536
N2	C16	1.383190
N3	H45	1.007956
N3	C16	1.384567
N3	H44	1.008011
C4	H17	1.095269
C4	H18	1.093300
C4	C5	1.526478
C4	C6	1.524683
C5	H20	1.094740
C5	H19	1.094839
C5	C7	1.527200
C6	H22	1.094945
C6	H21	1.093605
C6	C8	1.529072
C7	H23	1.094914
C7	C9	1.525675
C7	H24	1.094565
C8	H25	1.094551
C8	H26	1.094580
C8	C10	1.527615
C9	H27	1.097757
C9	H28	1.093610
C9	C11	1.524997
C10	H30	1.094770
C10	H29	1.092450
C10	C12	1.526312
C11	C13	1.526325
C11	H31	1.094869
C11	H32	1.095872
C12	H33	1.092750
C12	H34	1.093989
C12	C14	1.527401
C13	C15	1.523570
C13	H35	1.095828
C13	H36	1.093447
C14	H38	1.093738
C14	H37	1.103416
C15	H39	1.090904
C15	H40	1.090628
C15	H41	1.092243

Total SCF energy

	Value	Units
Total Energy	-677.20141611	Eh
Nuclear Repulsion	1221.97343794	Eh
Electronic Energy	-1899.17485405	Eh
One Electron Energy	-3342.08620499	Eh
Two Electron Energy	1442.91135094	Eh
Potential Energy	-1351.02545782	Eh
Kinetic Energy	673.82404171	Eh
Virial Ratio	2.00501225
Dispersion correction	-0.022464187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.66217	-2.16669	-0.50452
y	-8.02458	8.58016	0.55558
z	3.89273	-4.57055	-0.67782
μ [Debye]			2.57044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20141611	Eh
Final Single Point Energy	-677.2238803
Nuclear Repulsion	1221.97343794	Eh
Dispersion correction	-0.022464187	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License