dodine_CONF882_gas

Title:	dodine_CONF882_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401935
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_CONF882_gas
N	-2.949347	3.560941	1.070349
N	-3.068838	5.859723	0.481078
N	-4.885171	4.468727	0.221581
C	-0.205274	-2.323673	-0.608344
C	1.237224	-2.560875	-0.176528
C	-0.571852	-0.855592	-0.807267
C	1.566365	-4.040532	-0.017585
C	-0.523673	-0.018396	0.466419
C	2.972644	-4.318902	0.508649
C	-1.032061	1.403352	0.266901
C	4.114193	-3.805093	-0.365782
C	-0.958147	2.245213	1.532548
C	4.133220	-4.388211	-1.774039
C	-1.543594	3.639888	1.359690
C	5.349461	-3.949154	-2.577131
C	-3.563749	4.577993	0.625172
H	-0.882424	-2.766165	0.130773
H	-0.387461	-2.865987	-1.541819
H	1.434369	-2.049783	0.771357
H	1.906792	-2.101137	-0.911431
H	-1.580909	-0.797846	-1.227222
H	0.090538	-0.413131	-1.559690
H	1.414094	-4.553385	-0.972709
H	0.844759	-4.489440	0.672442
H	-1.123285	-0.508485	1.241939
H	0.499221	0.015105	0.854989
H	3.069247	-3.881570	1.507430
H	3.090947	-5.398895	0.642724
H	-0.452490	1.889616	-0.526722
H	-2.067526	1.379561	-0.082557
H	5.062166	-4.041109	0.128316
H	4.080540	-2.712669	-0.425986
H	0.083541	2.333939	1.857904
H	-1.495682	1.741572	2.341227
H	3.225437	-4.097875	-2.310106
H	4.109236	-5.480930	-1.713551
H	-1.362711	4.210185	2.281789
H	-0.970755	4.154770	0.567608
H	5.340010	-4.370478	-3.582655
H	5.387448	-2.862959	-2.676596
H	6.277007	-4.265079	-2.096661
H	-3.431198	6.380304	-0.300378
H	-2.074392	5.962628	0.587971
H	-5.486155	5.215326	0.535133
H	-5.260735	3.562404	0.450674

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	1.437391
N1	C16	1.268884
N2	H42	1.006470
N2	H43	1.005454
N2	C16	1.381496
N3	H44	1.008418
N3	H45	1.007449
N3	C16	1.385995
C4	C5	1.524313
C4	H17	1.095730
C4	C6	1.526175
C4	H18	1.094839
C5	H19	1.094791
C5	H20	1.095337
C5	C7	1.524133
C6	H21	1.094483
C6	C8	1.524957
C6	H22	1.095752
C7	H23	1.094745
C7	C9	1.527099
C7	H24	1.094701
C8	C10	1.523034
C8	H25	1.095971
C8	H26	1.094724
C9	H28	1.094695
C9	H27	1.094603
C9	C11	1.527011
C10	C12	1.521859
C10	H30	1.093103
C10	H29	1.096445
C11	H32	1.094599
C11	H31	1.094755
C11	C13	1.524328
C12	H34	1.093874
C12	C14	1.522415
C12	H33	1.094917
C13	C15	1.522160
C13	H35	1.093496
C13	H36	1.094655
C14	H38	1.104827
C14	H37	1.099192
C15	H40	1.091401
C15	H41	1.091330
C15	H39	1.090267

Total SCF energy

	Value	Units
Total Energy	-677.20481234	Eh
Nuclear Repulsion	1062.38830045	Eh
Electronic Energy	-1739.59311279	Eh
One Electron Energy	-3022.89332640	Eh
Two Electron Energy	1283.30021361	Eh
Potential Energy	-1351.03035996	Eh
Kinetic Energy	673.82554762	Eh
Virial Ratio	2.00501504
Dispersion correction	-0.015748467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.25288	-18.47720	-0.22432
y	-19.53034	20.51224	0.98190
z	-5.08808	4.89437	-0.19371
μ [Debye]			2.60701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20481234	Eh
Final Single Point Energy	-677.22056081
Nuclear Repulsion	1062.38830045	Eh
Dispersion correction	-0.015748467	Eh

Report data

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