dodine_CONF473_gas

Title:	dodine_CONF473_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401982
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_CONF473_gas
N	0.075225	1.986160	0.424471
N	-1.065854	3.274839	-1.232251
N	1.075771	2.528056	-1.571039
C	-1.205565	-1.673278	-0.976119
C	-0.212710	-2.817718	-1.163394
C	-2.200930	-1.895227	0.157477
C	0.667628	-3.111492	0.052042
C	-3.263120	-0.800605	0.275216
C	1.455602	-1.920158	0.595933
C	-2.703546	0.618414	0.359640
C	2.408301	-1.286929	-0.411367
C	-1.785769	0.861302	1.552986
C	3.223619	-0.127598	0.159214
C	-0.940932	2.128207	1.429348
C	4.213145	-0.531367	1.243552
C	-0.001676	2.565450	-0.703707
H	-1.756629	-1.528284	-1.911679
H	-0.655790	-0.741726	-0.809417
H	0.420593	-2.596046	-2.027267
H	-0.758112	-3.729905	-1.426029
H	-1.664984	-1.988502	1.106028
H	-2.704493	-2.856562	0.012257
H	1.369195	-3.908648	-0.213941
H	0.052181	-3.521933	0.857481
H	-3.931287	-0.858074	-0.589767
H	-3.886913	-1.003997	1.151206
H	0.775394	-1.145267	0.963647
H	2.017611	-2.259903	1.470225
H	-2.172271	0.841401	-0.568280
H	-3.538924	1.325759	0.400125
H	1.833039	-0.917003	-1.265834
H	3.084070	-2.051946	-0.811450
H	-1.094472	0.024960	1.680128
H	-2.380013	0.909697	2.470676
H	2.534110	0.626236	0.552038
H	3.777835	0.347800	-0.656990
H	-1.609080	2.995780	1.291205
H	-0.441655	2.301851	2.386708
H	4.893090	-1.309320	0.890724
H	4.820590	0.317832	1.557326
H	3.711175	-0.911969	2.133154
H	-0.811869	4.092593	-1.761732
H	-1.837084	3.439992	-0.608916
H	0.841180	2.343451	-2.533459
H	1.813117	1.930943	-1.231878

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	1.270542
N1	C14	1.436151
N2	H43	1.005295
N2	H42	1.006767
N2	C16	1.383859
N3	H45	1.007598
N3	C16	1.383675
N3	H44	1.007653
C4	C5	1.526622
C4	H18	1.094455
C4	H17	1.095430
C4	C6	1.524812
C5	C7	1.529243
C5	H19	1.093841
C5	H20	1.094772
C6	H22	1.094911
C6	H21	1.093475
C6	C8	1.529806
C7	C9	1.528397
C7	H24	1.093604
C7	H23	1.094715
C8	C10	1.527699
C8	H26	1.094461
C8	H25	1.094507
C9	H28	1.093466
C9	H27	1.094693
C9	C11	1.524227
C10	H30	1.095369
C10	H29	1.092251
C10	C12	1.524921
C11	H31	1.094480
C11	H32	1.096349
C11	C13	1.527859
C12	C14	1.527771
C12	H34	1.094360
C12	H33	1.092486
C13	C15	1.522491
C13	H35	1.094531
C13	H36	1.095147
C14	H37	1.103716
C14	H38	1.093603
C15	H41	1.090057
C15	H40	1.090221
C15	H39	1.091798

Total SCF energy

	Value	Units
Total Energy	-677.20038151	Eh
Nuclear Repulsion	1223.07059524	Eh
Electronic Energy	-1900.27097676	Eh
One Electron Energy	-3344.23987067	Eh
Two Electron Energy	1443.96889391	Eh
Potential Energy	-1351.01868568	Eh
Kinetic Energy	673.81830417	Eh
Virial Ratio	2.00501927
Dispersion correction	-0.022468294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.56208	-3.02236	-0.46028
y	-9.56466	10.17324	0.60858
z	2.32814	-2.89240	-0.56426
μ [Debye]			2.41218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20038151	Eh
Final Single Point Energy	-677.22284981
Nuclear Repulsion	1223.07059524	Eh
Dispersion correction	-0.022468294	Eh

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