dodine_CONF56_gas

Title:	dodine_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401970
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_CONF56_gas
N	-1.056608	2.072571	0.526463
N	0.339423	3.558377	-0.699437
N	1.225303	1.792138	0.478075
C	-1.745748	-3.079333	0.056832
C	-0.424656	-2.743766	0.745940
C	-2.403325	-1.916211	-0.684022
C	0.640290	-2.166496	-0.178505
C	-2.636065	-0.681880	0.176827
C	1.964396	-1.912381	0.530580
C	-3.374941	0.426912	-0.565944
C	3.010609	-1.260017	-0.363420
C	-3.470660	1.744880	0.206381
C	4.318940	-0.961420	0.356919
C	-2.267687	2.666370	0.032238
C	5.342910	-0.274523	-0.535563
C	0.074006	2.472672	0.111832
H	-2.442748	-3.462453	0.808724
H	-1.583453	-3.901289	-0.647509
H	-0.035863	-3.652051	1.217360
H	-0.603799	-2.040873	1.565475
H	-3.357959	-2.260510	-1.095554
H	-1.795112	-1.637876	-1.550919
H	0.288205	-1.224601	-0.611006
H	0.802508	-2.845724	-1.022818
H	-3.211644	-0.958975	1.067630
H	-1.688308	-0.285221	0.541731
H	1.786850	-1.272640	1.403494
H	2.355092	-2.853751	0.931879
H	-2.884930	0.610001	-1.529509
H	-4.381850	0.075269	-0.811548
H	2.601001	-0.328832	-0.767524
H	3.209351	-1.907526	-1.224236
H	-3.617269	1.542322	1.271119
H	-4.353953	2.298762	-0.124098
H	4.740466	-1.889925	0.753364
H	4.115124	-0.330786	1.228321
H	-2.211282	2.930359	-1.038934
H	-2.478483	3.605702	0.561481
H	6.268065	-0.061832	0.000746
H	5.597052	-0.894215	-1.396894
H	4.958014	0.672305	-0.918522
H	1.106049	3.443301	-1.341187
H	-0.458616	4.001527	-1.120170
H	1.995232	2.378824	0.758656
H	1.028757	1.075529	1.158393

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	1.436512
N1	C16	1.268971
N2	H42	1.006380
N2	C16	1.381072
N2	H43	1.005119
N3	H44	1.007828
N3	C16	1.386631
N3	H45	1.007468
C4	H18	1.094554
C4	C6	1.527784
C4	H17	1.094501
C4	C5	1.527337
C5	H19	1.094705
C5	H20	1.094435
C5	C7	1.523794
C6	C8	1.522761
C6	H22	1.094945
C6	H21	1.095092
C7	C9	1.523362
C7	H23	1.094617
C7	H24	1.095687
C8	H26	1.090292
C8	H25	1.096176
C8	C10	1.525472
C9	H28	1.095382
C9	H27	1.096709
C9	C11	1.522950
C10	H30	1.094459
C10	H29	1.096399
C10	C12	1.530584
C11	H32	1.095340
C11	C13	1.523082
C11	H31	1.094616
C12	C14	1.525324
C12	H33	1.093705
C12	H34	1.093713
C13	H36	1.094798
C13	H35	1.094063
C13	C15	1.522126
C14	H38	1.098580
C14	H37	1.104663
C15	H39	1.090310
C15	H41	1.091460
C15	H40	1.091099

Total SCF energy

	Value	Units
Total Energy	-677.20291354	Eh
Nuclear Repulsion	1172.77627873	Eh
Electronic Energy	-1849.97919227	Eh
One Electron Energy	-3243.66551441	Eh
Two Electron Energy	1393.68632214	Eh
Potential Energy	-1351.03413006	Eh
Kinetic Energy	673.83121653	Eh
Virial Ratio	2.00500377
Dispersion correction	-0.019397870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24608	-4.70626	0.53981
y	-8.85675	9.57373	0.71697
z	-1.93136	1.49518	-0.43618
μ [Debye]			2.53633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20291354	Eh
Final Single Point Energy	-677.22231141
Nuclear Repulsion	1172.77627873	Eh
Dispersion correction	-0.019397870	Eh

Report data

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