dodine_CONF179_gas

Title:	dodine_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402035
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_CONF179_gas
N	-3.284528	3.382865	1.159215
N	-2.104848	5.338763	0.505269
N	-2.201486	4.691712	2.711542
C	0.312724	-0.983651	-0.651472
C	1.169099	-2.112129	-0.091498
C	-0.965769	-0.746479	0.141474
C	2.410580	-2.400227	-0.925669
C	-1.830590	0.375227	-0.419600
C	3.270506	-3.525214	-0.364496
C	-3.145494	0.539336	0.332826
C	4.496716	-3.828289	-1.215740
C	-4.084943	1.581622	-0.262404
C	5.361563	-4.951504	-0.658153
C	-3.548953	3.007213	-0.202617
C	6.584541	-5.241200	-1.516507
C	-2.578292	4.406872	1.408628
H	0.054095	-1.208977	-1.691899
H	0.901992	-0.060769	-0.682339
H	0.564503	-3.022818	-0.018879
H	1.466458	-1.867970	0.934056
H	-0.715287	-0.522863	1.183837
H	-1.549014	-1.673506	0.165938
H	3.013614	-1.489402	-1.008567
H	2.107599	-2.652489	-1.947786
H	-1.262473	1.310148	-0.391132
H	-2.037480	0.177480	-1.477630
H	3.587865	-3.267218	0.651749
H	2.663514	-4.432039	-0.267544
H	-3.661576	-0.425750	0.353884
H	-2.943081	0.802307	1.374047
H	5.102583	-2.920921	-1.315806
H	4.177938	-4.088115	-2.231233
H	-5.036039	1.552399	0.275005
H	-4.307393	1.330241	-1.304700
H	4.758511	-5.859445	-0.561801
H	5.679472	-4.693888	0.356668
H	-2.656148	3.076500	-0.847277
H	-4.296208	3.672085	-0.658390
H	7.224215	-4.361332	-1.603538
H	7.188409	-6.046381	-1.097471
H	6.298077	-5.537234	-2.527024
H	-1.203573	5.731634	0.718930
H	-2.205961	5.101993	-0.466401
H	-2.305582	5.658362	2.978343
H	-2.651662	4.070780	3.364607

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	1.437227
N1	C16	1.268687
N2	H43	1.005200
N2	H42	1.006129
N2	C16	1.381531
N3	H44	1.008182
N3	C16	1.385894
N3	H45	1.007328
C4	H18	1.095400
C4	C5	1.523290
C4	H17	1.095513
C4	C6	1.523010
C5	H20	1.095352
C5	H19	1.095520
C5	C7	1.523193
C6	H21	1.095110
C6	H22	1.095515
C6	C8	1.523464
C7	H23	1.095502
C7	H24	1.095517
C7	C9	1.523149
C8	H26	1.096054
C8	H25	1.094370
C8	C10	1.523827
C9	H27	1.095460
C9	H28	1.095523
C9	C11	1.523175
C10	H30	1.092825
C10	H29	1.094612
C10	C12	1.524212
C11	H32	1.095607
C11	C13	1.523311
C11	H31	1.095630
C12	C14	1.524195
C12	H34	1.095015
C12	H33	1.092816
C13	H35	1.094218
C13	H36	1.094209
C13	C15	1.521963
C14	H38	1.099170
C14	H37	1.103398
C15	H40	1.090213
C15	H41	1.091257
C15	H39	1.091295

Total SCF energy

	Value	Units
Total Energy	-677.20728015	Eh
Nuclear Repulsion	1049.63008887	Eh
Electronic Energy	-1726.83736901	Eh
One Electron Energy	-2997.31378371	Eh
Two Electron Energy	1270.47641470	Eh
Potential Energy	-1351.04438867	Eh
Kinetic Energy	673.83710852	Eh
Virial Ratio	2.00500146
Dispersion correction	-0.015089972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.65237	-16.26443	0.38794
y	-20.15919	21.03148	0.87229
z	-7.28022	7.16195	-0.11826
μ [Debye]			2.44513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20728015	Eh
Final Single Point Energy	-677.22237012
Nuclear Repulsion	1049.63008887	Eh
Dispersion correction	-0.015089972	Eh

Report data

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