dodine_CONF1411_gas

Title:	dodine_CONF1411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402056
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_CONF1411_gas
N	-1.278277	2.514899	-0.971502
N	0.667186	2.003114	0.318693
N	0.690971	1.886218	-1.972709
C	-1.139754	-2.753197	-0.066894
C	-0.264225	-2.378413	-1.263438
C	-1.460882	-1.604547	0.885488
C	1.064468	-1.713632	-0.910075
C	-2.175451	-0.428489	0.233145
C	1.969201	-2.559259	-0.021617
C	-2.524101	0.668430	1.234248
C	3.374846	-1.986479	0.151148
C	-3.097382	1.946832	0.618846
C	3.438162	-0.573619	0.728649
C	-2.062032	2.965896	0.141052
C	2.761390	-0.425739	2.083792
C	-0.064147	2.169193	-0.846244
H	-0.661398	-3.558444	0.498060
H	-2.075786	-3.176013	-0.444862
H	-0.822358	-1.715637	-1.930421
H	-0.066219	-3.284033	-1.845438
H	-0.539630	-1.243293	1.356087
H	-2.075201	-1.991509	1.705160
H	0.873565	-0.749685	-0.428369
H	1.596324	-1.489733	-1.842850
H	-1.565994	-0.014944	-0.570279
H	-3.096749	-0.779157	-0.245643
H	1.503744	-2.696038	0.958732
H	2.054364	-3.563752	-0.448706
H	-3.244510	0.262366	1.950987
H	-1.636383	0.913259	1.830054
H	3.883462	-1.993100	-0.818165
H	3.951397	-2.656922	0.796234
H	-3.724180	2.452532	1.358973
H	-3.757127	1.691965	-0.215334
H	2.991868	0.136015	0.025900
H	4.488647	-0.283150	0.814073
H	-2.603490	3.862363	-0.176398
H	-1.471972	3.286825	1.017668
H	3.150579	-1.149030	2.802879
H	2.924833	0.568832	2.500647
H	1.682890	-0.572190	2.015935
H	1.633183	2.280906	0.259722
H	0.226596	2.317755	1.165739
H	1.257925	1.054481	-1.903196
H	0.126071	1.893559	-2.806604

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	1.268587
N1	C14	1.433683
N2	C16	1.385463
N2	H43	1.005289
N2	H42	1.006874
N3	C16	1.385352
N3	H44	1.008987
N3	H45	1.007247
C4	C6	1.526287
C4	H17	1.093810
C4	H18	1.094436
C4	C5	1.529291
C5	H19	1.093458
C5	H20	1.094567
C5	C7	1.527162
C6	H21	1.095752
C6	C8	1.522916
C6	H22	1.094984
C7	C9	1.524134
C7	H24	1.096846
C7	H23	1.094385
C8	H25	1.089930
C8	H26	1.095900
C8	C10	1.525449
C9	C11	1.527666
C9	H27	1.093820
C9	H28	1.094835
C10	H30	1.096800
C10	H29	1.094345
C10	C12	1.530256
C11	C13	1.527642
C11	H32	1.094551
C11	H31	1.094670
C12	H34	1.093653
C12	C14	1.529290
C12	H33	1.093799
C13	H36	1.093247
C13	C15	1.521940
C13	H35	1.093899
C14	H38	1.104365
C14	H37	1.094351
C15	H41	1.090511
C15	H40	1.090712
C15	H39	1.091652

Total SCF energy

	Value	Units
Total Energy	-677.19881752	Eh
Nuclear Repulsion	1232.37476482	Eh
Electronic Energy	-1909.57358234	Eh
One Electron Energy	-3362.37524964	Eh
Two Electron Energy	1452.80166730	Eh
Potential Energy	-1351.01954081	Eh
Kinetic Energy	673.82072329	Eh
Virial Ratio	2.00501334
Dispersion correction	-0.023664344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.21633	-3.58565	0.63068
y	-9.44362	9.25451	-0.18911
z	6.15394	-5.71811	0.43584
μ [Debye]			2.00701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.19881752	Eh
Final Single Point Energy	-677.22248187
Nuclear Repulsion	1232.37476482	Eh
Dispersion correction	-0.023664344	Eh

Report data

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