dodine_CONF504_gas

Title:	dodine_CONF504_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401977
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_CONF504_gas
N	-2.742833	3.379692	0.945015
N	-1.073879	5.015828	0.519788
N	-1.641555	4.430391	2.671656
C	-0.135319	-1.790005	-0.399798
C	0.324491	-3.054174	0.318012
C	-1.412207	-1.210360	0.193817
C	1.508669	-3.760901	-0.333184
C	-1.881212	0.066973	-0.490547
C	2.792938	-2.940670	-0.370812
C	-3.199672	0.581964	0.072755
C	3.980690	-3.727803	-0.909793
C	-3.744029	1.820969	-0.627884
C	5.268271	-2.916281	-0.975947
C	-2.879477	3.063683	-0.450865
C	6.447579	-3.721456	-1.502970
C	-1.872546	4.222706	1.321048
H	-0.297607	-2.013415	-1.460487
H	0.653107	-1.031527	-0.368891
H	-0.515769	-3.753763	0.370358
H	0.573544	-2.808958	1.356277
H	-1.261645	-1.012275	1.260578
H	-2.206807	-1.962720	0.138778
H	1.238476	-4.056514	-1.352946
H	1.701886	-4.693719	0.206109
H	-1.103728	0.830893	-0.388608
H	-1.989006	-0.115165	-1.566174
H	2.648209	-2.046019	-0.983951
H	3.023012	-2.580728	0.638373
H	-3.945813	-0.216085	0.004992
H	-3.082882	0.803987	1.136560
H	3.741300	-4.108168	-1.909049
H	4.142436	-4.612803	-0.284647
H	-4.740706	2.042094	-0.238083
H	-3.864036	1.621576	-1.697859
H	5.504390	-2.528928	0.019822
H	5.110996	-2.038361	-1.609764
H	-1.908572	2.893474	-0.946430
H	-3.353266	3.889343	-1.000597
H	7.358267	-3.123395	-1.541654
H	6.649603	-4.587187	-0.870218
H	6.254590	-4.092320	-2.510971
H	-0.151844	5.203544	0.876537
H	-1.075006	4.793579	-0.460613
H	-1.564860	5.398770	2.941462
H	-2.310725	3.933689	3.237341

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	1.268650
N1	C14	1.437711
N2	H43	1.005277
N2	C16	1.381640
N2	H42	1.006308
N3	H44	1.008184
N3	C16	1.385869
N3	H45	1.007224
C4	H18	1.094468
C4	H17	1.096043
C4	C5	1.524729
C4	C6	1.522764
C5	H19	1.094624
C5	C7	1.525056
C5	H20	1.095515
C6	H22	1.095657
C6	H21	1.095393
C6	C8	1.523122
C7	C9	1.524317
C7	H24	1.094678
C7	H23	1.095585
C8	H26	1.096251
C8	H25	1.094736
C8	C10	1.523437
C9	H27	1.094206
C9	H28	1.095877
C9	C11	1.523428
C10	H29	1.094623
C10	H30	1.092985
C10	C12	1.523927
C11	H32	1.095534
C11	H31	1.095672
C11	C13	1.523420
C12	H33	1.092797
C12	H34	1.094991
C12	C14	1.524180
C13	H36	1.094168
C13	H35	1.094235
C13	C15	1.522113
C14	H37	1.103273
C14	H38	1.099271
C15	H41	1.091261
C15	H39	1.090195
C15	H40	1.091182

Total SCF energy

	Value	Units
Total Energy	-677.20597661	Eh
Nuclear Repulsion	1067.31096226	Eh
Electronic Energy	-1744.51693887	Eh
One Electron Energy	-3032.67696346	Eh
Two Electron Energy	1288.16002459	Eh
Potential Energy	-1351.04272522	Eh
Kinetic Energy	673.83674861	Eh
Virial Ratio	2.00500007
Dispersion correction	-0.015423997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09675	-13.50774	0.58901
y	-18.54492	19.31599	0.77107
z	-6.66289	6.62464	-0.03825
μ [Debye]			2.46822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20597661	Eh
Final Single Point Energy	-677.22140061
Nuclear Repulsion	1067.31096226	Eh
Dispersion correction	-0.015423997	Eh

Report data

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