dodine_CONF86_gas

Title:	dodine_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401937
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_CONF86_gas
N	-0.138935	2.373987	0.297553
N	1.926841	2.458460	-0.714543
N	0.082599	2.775509	-2.042063
C	-1.071991	-2.633437	0.451201
C	-0.085505	-3.308000	-0.498067
C	-2.200760	-1.880042	-0.245840
C	0.713895	-2.347894	-1.381665
C	-3.008683	-1.002840	0.710527
C	1.426550	-1.224214	-0.632010
C	-2.306444	0.303844	1.083213
C	2.440441	-1.714487	0.395565
C	-2.370349	1.351408	-0.022568
C	3.136083	-0.598195	1.170255
C	-1.556695	2.610663	0.281500
C	2.228587	0.120817	2.161888
C	0.544822	2.527070	-0.763461
H	-0.529531	-1.956991	1.118974
H	-1.511433	-3.393318	1.104622
H	-0.623682	-4.010591	-1.142208
H	0.603661	-3.920619	0.089579
H	-2.859668	-2.605734	-0.732054
H	-1.800278	-1.260446	-1.053878
H	0.054974	-1.903132	-2.132166
H	1.450487	-2.928761	-1.945909
H	-3.980983	-0.767822	0.266119
H	-3.227657	-1.575624	1.617038
H	1.944849	-0.596846	-1.365092
H	0.689642	-0.568236	-0.159272
H	-2.768252	0.723122	1.982175
H	-1.262856	0.114185	1.348711
H	3.192016	-2.324361	-0.116598
H	1.954730	-2.382894	1.114095
H	-3.416411	1.636135	-0.178326
H	-2.025498	0.925312	-0.970567
H	3.567432	0.120129	0.463684
H	3.986714	-1.019667	1.712460
H	-1.858496	3.404224	-0.422936
H	-1.848915	2.983158	1.268110
H	2.778591	0.878256	2.722624
H	1.382914	0.621262	1.686646
H	1.821935	-0.583942	2.890111
H	2.348661	1.913277	-1.450480
H	2.253932	2.176640	0.196004
H	0.659900	3.385344	-2.596672
H	-0.897240	2.983036	-2.128587

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	1.437469
N1	C16	1.271499
N2	H43	1.007724
N2	H42	1.008345
N2	C16	1.384585
N3	H44	1.006363
N3	C16	1.382098
N3	H45	1.005305
C4	H18	1.094298
C4	H17	1.094424
C4	C5	1.526204
C4	C6	1.525644
C5	H19	1.094617
C5	H20	1.093426
C5	C7	1.530225
C6	H22	1.094171
C6	H21	1.094163
C6	C8	1.528679
C7	H23	1.093271
C7	H24	1.094690
C7	C9	1.527258
C8	H25	1.094577
C8	H26	1.094437
C8	C10	1.529529
C9	H28	1.093993
C9	H27	1.095278
C9	C11	1.524550
C10	H30	1.093406
C10	H29	1.094163
C10	C12	1.524541
C11	C13	1.526490
C11	H32	1.094974
C11	H31	1.095044
C12	C14	1.529776
C12	H34	1.095072
C12	H33	1.095251
C13	H36	1.093251
C13	H35	1.096036
C13	C15	1.524422
C14	H38	1.094324
C14	H37	1.103201
C15	H39	1.091166
C15	H40	1.091542
C15	H41	1.091952

Total SCF energy

	Value	Units
Total Energy	-677.19991762	Eh
Nuclear Repulsion	1231.35100175	Eh
Electronic Energy	-1908.55091936	Eh
One Electron Energy	-3360.65155269	Eh
Two Electron Energy	1452.10063333	Eh
Potential Energy	-1351.01495901	Eh
Kinetic Energy	673.81504140	Eh
Virial Ratio	2.00502345
Dispersion correction	-0.023342199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02720	0.04694	0.01974
y	-9.62847	9.82979	0.20132
z	2.81717	-3.67465	-0.85748
μ [Debye]			2.23936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.19991762	Eh
Final Single Point Energy	-677.22325981
Nuclear Repulsion	1231.35100175	Eh
Dispersion correction	-0.023342199	Eh

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