dodine_CONF113_gas

Title:	dodine_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402075
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_CONF113_gas
N	-0.981656	2.626296	0.661798
N	0.862263	2.100517	-0.729413
N	1.037232	2.027079	1.573109
C	-1.223230	-1.883585	0.220566
C	-0.188274	-2.908719	-0.225967
C	-2.367080	-1.739030	-0.775964
C	0.952351	-3.118215	0.765813
C	-3.505618	-0.837220	-0.300839
C	1.837345	-1.899340	1.016145
C	-3.082545	0.563555	0.133757
C	2.510272	-1.355497	-0.239193
C	-2.369930	1.361472	-0.950354
C	3.596938	-0.334181	0.070237
C	-1.879963	2.724108	-0.457493
C	4.245443	0.247955	-1.178166
C	0.232303	2.300197	0.475128
H	-0.740817	-0.913300	0.371357
H	-1.623909	-2.175200	1.198439
H	0.213074	-2.618812	-1.202605
H	-0.687846	-3.869107	-0.388713
H	-2.778638	-2.729441	-0.995763
H	-1.967826	-1.372149	-1.726975
H	1.582898	-3.939424	0.409704
H	0.533888	-3.454280	1.719824
H	-4.252606	-0.763828	-1.097899
H	-4.012156	-1.323144	0.539106
H	1.266353	-1.095275	1.489451
H	2.609111	-2.181741	1.739788
H	-3.970915	1.116559	0.455207
H	-2.441173	0.503157	1.015033
H	1.760800	-0.892689	-0.889183
H	2.944968	-2.181139	-0.814704
H	-3.043498	1.510857	-1.801287
H	-1.516192	0.795218	-1.333237
H	4.366700	-0.799600	0.692919
H	3.166414	0.462976	0.683899
H	-1.458102	3.280444	-1.312151
H	-2.743503	3.314509	-0.139326
H	5.008854	0.987685	-0.934227
H	4.723898	-0.531578	-1.772803
H	3.510644	0.729803	-1.828112
H	1.851419	1.934633	-0.755187
H	0.470154	2.521359	-1.551141
H	1.953589	2.447225	1.556945
H	0.549365	2.230496	2.431003

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	1.270780
N1	C14	1.438518
N2	C16	1.373914
N2	H43	1.003043
N2	H42	1.003300
N3	C16	1.388548
N3	H44	1.008213
N3	H45	1.007658
C4	H17	1.094035
C4	C5	1.523622
C4	H18	1.096275
C4	C6	1.523929
C5	H19	1.094965
C5	H20	1.094716
C5	C7	1.525956
C6	C8	1.528160
C6	H22	1.094727
C6	H21	1.094808
C7	H24	1.094618
C7	C9	1.526937
C7	H23	1.094891
C8	H25	1.094843
C8	H26	1.094628
C8	C10	1.526445
C9	H27	1.093879
C9	H28	1.095003
C9	C11	1.524621
C10	H30	1.091629
C10	H29	1.094689
C10	C12	1.523085
C11	C13	1.523048
C11	H32	1.096293
C11	H31	1.094708
C12	C14	1.529626
C12	H33	1.095489
C12	H34	1.093669
C13	H36	1.094254
C13	C15	1.522482
C13	H35	1.094021
C14	H38	1.093391
C14	H37	1.103593
C15	H41	1.092949
C15	H39	1.090643
C15	H40	1.090956

Total SCF energy

	Value	Units
Total Energy	-677.20005624	Eh
Nuclear Repulsion	1211.34997420	Eh
Electronic Energy	-1888.55003044	Eh
One Electron Energy	-3320.66708251	Eh
Two Electron Energy	1432.11705207	Eh
Potential Energy	-1351.02652128	Eh
Kinetic Energy	673.82646504	Eh
Virial Ratio	2.00500662
Dispersion correction	-0.021645185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56411	-3.56709	0.99702
y	-8.75976	9.08803	0.32826
z	-3.90325	3.48849	-0.41476
μ [Debye]			2.86878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20005624	Eh
Final Single Point Energy	-677.22170143
Nuclear Repulsion	1211.3499742	Eh
Dispersion correction	-0.021645185	Eh

Report data

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