dodine_CONF314_gas

Title:	dodine_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402003
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_CONF314_gas
N	-0.654592	1.681562	0.119128
N	0.170801	3.816008	-0.509143
N	1.346956	1.906995	-1.011063
C	-1.439958	-2.953680	-0.172905
C	-0.336031	-2.680167	-1.194961
C	-2.059140	-1.705854	0.453229
C	0.771154	-1.753663	-0.702531
C	-2.659305	-0.730569	-0.553359
C	1.560787	-2.279165	0.492265
C	-3.529859	0.345875	0.093100
C	2.568641	-1.273928	1.044939
C	-2.862726	1.240470	1.137604
C	3.720539	-0.943143	0.101661
C	-1.876696	2.271518	0.603861
C	4.686358	0.075355	0.691594
C	0.212810	2.438609	-0.422165
H	-1.052713	-3.593247	0.625590
H	-2.226450	-3.538355	-0.660645
H	-0.777333	-2.240892	-2.093938
H	0.097581	-3.633728	-1.512953
H	-1.311308	-1.183460	1.056450
H	-2.838398	-2.024672	1.154312
H	0.326789	-0.789800	-0.433684
H	1.450383	-1.561088	-1.538990
H	-1.866219	-0.260854	-1.136887
H	-3.281532	-1.286679	-1.263733
H	0.867864	-2.543596	1.295559
H	2.073829	-3.208062	0.219280
H	-3.956427	0.981237	-0.690920
H	-4.383939	-0.147962	0.568970
H	2.986638	-1.659228	1.980202
H	2.038941	-0.352427	1.314471
H	-2.365776	0.638637	1.902363
H	-3.652498	1.790760	1.658134
H	3.337866	-0.565144	-0.850974
H	4.260082	-1.862660	-0.144530
H	-2.391880	2.857677	-0.177242
H	-1.672272	2.978642	1.422239
H	4.178733	1.015200	0.918960
H	5.123922	-0.287095	1.623079
H	5.505762	0.298866	0.007955
H	0.597841	4.214379	-1.328438
H	-0.703777	4.251212	-0.272880
H	2.204187	2.394002	-0.799956
H	1.428266	0.915170	-0.853672

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	1.441025
N1	C16	1.272205
N2	C16	1.380782
N2	H42	1.006135
N2	H43	1.005042
N3	C16	1.384089
N3	H44	1.008259
N3	H45	1.007522
C4	H17	1.093892
C4	C6	1.527252
C4	C5	1.529072
C4	H18	1.094671
C5	H20	1.094722
C5	H19	1.093558
C5	C7	1.525371
C6	C8	1.524663
C6	H22	1.095630
C6	H21	1.093629
C7	H24	1.094578
C7	H23	1.094884
C7	C9	1.525520
C8	H25	1.090927
C8	H26	1.095927
C8	C10	1.527909
C9	H28	1.095711
C9	H27	1.093319
C9	C11	1.526997
C10	H30	1.095345
C10	H29	1.095597
C10	C12	1.528514
C11	H32	1.096537
C11	C13	1.525143
C11	H31	1.094484
C12	C14	1.523219
C12	H33	1.092712
C12	H34	1.094308
C13	H35	1.094000
C13	H36	1.094179
C13	C15	1.522552
C14	H38	1.100707
C14	H37	1.104137
C15	H40	1.091099
C15	H39	1.092102
C15	H41	1.090295

Total SCF energy

	Value	Units
Total Energy	-677.20097573	Eh
Nuclear Repulsion	1206.04869297	Eh
Electronic Energy	-1883.24966870	Eh
One Electron Energy	-3310.23980640	Eh
Two Electron Energy	1426.99013770	Eh
Potential Energy	-1351.01601846	Eh
Kinetic Energy	673.81504273	Eh
Virial Ratio	2.00502502
Dispersion correction	-0.021413836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.61378	-3.25890	0.35488
y	-7.81628	8.74782	0.93154
z	1.70612	-1.93626	-0.23014
μ [Debye]			2.60045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20097573	Eh
Final Single Point Energy	-677.22238956
Nuclear Repulsion	1206.04869297	Eh
Dispersion correction	-0.021413836	Eh

Report data

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