dodine_CONF21_gas

Title:	dodine_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402025
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_CONF21_gas
N	-0.344791	1.749045	-0.378358
N	0.613395	3.904633	-0.632882
N	1.428098	2.093681	-1.799572
C	-1.489305	-1.994078	-1.011233
C	-0.418390	-3.068703	-1.187819
C	-2.192352	-2.040940	0.341046
C	0.731561	-3.004251	-0.184049
C	-3.342994	-1.043222	0.476997
C	1.474351	-1.672675	-0.167971
C	-2.950690	0.413772	0.240236
C	2.699266	-1.693299	0.739845
C	-1.951639	0.973474	1.249976
C	3.437101	-0.359255	0.823245
C	-1.191759	2.175869	0.705425
C	2.673457	0.716830	1.583588
C	0.494720	2.554639	-0.888724
H	-2.236363	-2.109683	-1.804006
H	-1.045159	-1.006578	-1.161589
H	-0.006987	-2.992153	-2.199588
H	-0.884916	-4.057356	-1.128557
H	-1.464396	-1.873987	1.140079
H	-2.582848	-3.050265	0.508871
H	1.439359	-3.807116	-0.414843
H	0.362137	-3.221454	0.823210
H	-4.129376	-1.313663	-0.234888
H	-3.789771	-1.147389	1.471103
H	1.793600	-1.425717	-1.188562
H	0.796169	-0.868977	0.131111
H	-2.533728	0.518411	-0.763511
H	-3.853545	1.032248	0.253486
H	3.388740	-2.465559	0.384272
H	2.400946	-2.002551	1.748063
H	-1.210338	0.218132	1.522426
H	-2.467057	1.247344	2.175105
H	3.656263	-0.001980	-0.187807
H	4.405860	-0.517982	1.304929
H	-1.918060	2.937651	0.382403
H	-0.614396	2.629578	1.526776
H	3.238872	1.648828	1.620167
H	1.712258	0.936181	1.119527
H	2.482742	0.407359	2.613221
H	1.547685	4.275964	-0.666085
H	0.079420	4.255548	0.142993
H	1.569982	2.682295	-2.605145
H	1.258147	1.132978	-2.050100

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	1.440180
N1	C16	1.270525
N2	H43	1.005113
N2	C16	1.379138
N2	H42	1.005926
N3	H44	1.007743
N3	C16	1.383228
N3	H45	1.007272
C4	H18	1.093174
C4	H17	1.095422
C4	C5	1.527370
C4	C6	1.524838
C5	H20	1.094803
C5	H19	1.094892
C5	C7	1.527775
C6	H22	1.095166
C6	H21	1.093731
C6	C8	1.529020
C7	H23	1.094914
C7	C9	1.524825
C7	H24	1.094633
C8	H25	1.094676
C8	H26	1.094855
C8	C10	1.527347
C9	H27	1.097504
C9	H28	1.093303
C9	C11	1.524786
C10	H29	1.091932
C10	H30	1.094457
C10	C12	1.526743
C11	H31	1.094620
C11	C13	1.526771
C11	H32	1.095963
C12	C14	1.523058
C12	H33	1.092839
C12	H34	1.093857
C13	H35	1.094488
C13	H36	1.093484
C13	C15	1.522903
C14	H38	1.101734
C14	H37	1.100985
C15	H39	1.090712
C15	H40	1.089666
C15	H41	1.091920

Total SCF energy

	Value	Units
Total Energy	-677.20294558	Eh
Nuclear Repulsion	1217.67153125	Eh
Electronic Energy	-1894.87447683	Eh
One Electron Energy	-3333.72755404	Eh
Two Electron Energy	1438.85307721	Eh
Potential Energy	-1351.02884932	Eh
Kinetic Energy	673.82590374	Eh
Virial Ratio	2.00501174
Dispersion correction	-0.022160896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21899	-0.81260	0.40639
y	-7.87605	8.94041	1.06436
z	4.43452	-4.66444	-0.22992
μ [Debye]			2.95426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20294558	Eh
Final Single Point Energy	-677.22510648
Nuclear Repulsion	1217.67153125	Eh
Dispersion correction	-0.022160896	Eh

Report data

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