dodine_CONF305_gas

Title:	dodine_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402005
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_CONF305_gas
N	0.107974	1.996331	0.270495
N	-1.083877	3.064017	-1.502842
N	1.048323	2.270450	-1.805523
C	-1.655734	-2.044360	-0.911748
C	-0.585010	-3.122842	-1.061110
C	-2.240096	-1.936125	0.492525
C	0.647993	-2.932843	-0.178436
C	-3.250694	-0.800422	0.654196
C	1.349549	-1.592180	-0.359786
C	-2.659355	0.599350	0.487179
C	2.608018	-1.463396	0.488697
C	-1.691435	0.998509	1.595611
C	3.278130	-0.101322	0.362334
C	-0.878675	2.252749	1.280044
C	4.525888	0.027464	1.223686
C	-0.003306	2.425659	-0.919964
H	-2.466937	-2.249911	-1.617682
H	-1.236482	-1.082616	-1.218048
H	-0.268058	-3.156271	-2.108372
H	-1.024871	-4.102782	-0.850168
H	-1.435744	-1.813524	1.222616
H	-2.724880	-2.883572	0.748378
H	1.355391	-3.740604	-0.391525
H	0.375929	-3.054931	0.874645
H	-4.056949	-0.936572	-0.073465
H	-3.720378	-0.876082	1.639988
H	1.606586	-1.457762	-1.417781
H	0.675724	-0.768069	-0.106001
H	-2.162425	0.669241	-0.483361
H	-3.477250	1.327149	0.454113
H	3.319787	-2.252129	0.220113
H	2.350752	-1.637199	1.539534
H	-0.979206	0.193730	1.794055
H	-2.248275	1.153977	2.524950
H	2.556139	0.675134	0.632447
H	3.544619	0.071687	-0.687226
H	-1.570741	3.082285	1.053097
H	-0.354747	2.558968	2.189990
H	5.274369	-0.720088	0.954780
H	4.988073	1.009473	1.119420
H	4.289275	-0.112023	2.279863
H	-0.847154	3.800180	-2.147156
H	-1.832174	3.315590	-0.880832
H	0.783415	1.974292	-2.731579
H	1.785309	1.702752	-1.418018

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	1.270393
N1	C14	1.434718
N2	H43	1.005054
N2	H42	1.006536
N2	C16	1.383792
N3	H45	1.007765
N3	C16	1.383556
N3	H44	1.007703
C4	H18	1.092952
C4	H17	1.094826
C4	C5	1.527050
C4	C6	1.524853
C5	H20	1.094649
C5	C7	1.528237
C5	H19	1.094684
C6	H22	1.094592
C6	H21	1.093182
C6	C8	1.528812
C7	C9	1.523957
C7	H23	1.094667
C7	H24	1.094488
C8	H25	1.094566
C8	H26	1.094584
C8	C10	1.528705
C9	H28	1.094352
C9	H27	1.097037
C9	C11	1.523238
C10	C12	1.524736
C10	H30	1.095325
C10	H29	1.092599
C11	H31	1.095834
C11	H32	1.095743
C11	C13	1.523241
C12	H33	1.092849
C12	H34	1.094492
C12	C14	1.527508
C13	C15	1.521648
C13	H35	1.094128
C13	H36	1.096597
C14	H38	1.093742
C14	H37	1.103898
C15	H41	1.091308
C15	H40	1.090334
C15	H39	1.091498

Total SCF energy

	Value	Units
Total Energy	-677.20297263	Eh
Nuclear Repulsion	1210.56777844	Eh
Electronic Energy	-1887.77075107	Eh
One Electron Energy	-3319.22095797	Eh
Two Electron Energy	1431.45020690	Eh
Potential Energy	-1351.03007576	Eh
Kinetic Energy	673.82710313	Eh
Virial Ratio	2.00500999
Dispersion correction	-0.021652485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.71963	-3.23796	-0.51833
y	-8.80588	9.33149	0.52561
z	3.09128	-3.71192	-0.62064
μ [Debye]			2.45138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20297263	Eh
Final Single Point Energy	-677.22462511
Nuclear Repulsion	1210.56777844	Eh
Dispersion correction	-0.021652485	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License