dodine_CONF1124_gas

Title:	dodine_CONF1124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402076
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_CONF1124_gas
N	-0.952584	2.215259	-0.900054
N	0.945526	2.766429	0.416691
N	1.179032	1.902319	-1.703288
C	-1.424012	-2.294243	-0.530930
C	-0.118915	-2.233712	0.255405
C	-2.662744	-1.971794	0.304100
C	1.100192	-2.581802	-0.591886
C	-2.802695	-0.500620	0.692070
C	2.366953	-2.844012	0.220303
C	-3.200806	0.392726	-0.478202
C	2.847246	-1.680893	1.083992
C	-3.238421	1.880716	-0.149159
C	3.268342	-0.448915	0.292053
C	-1.868002	2.465634	0.178446
C	3.831182	0.648528	1.185369
C	0.298782	2.301889	-0.708646
H	-1.530900	-3.300567	-0.947913
H	-1.362313	-1.621650	-1.391841
H	-0.183683	-2.926733	1.102799
H	0.008149	-1.237338	0.688535
H	-2.643967	-2.588024	1.208833
H	-3.559076	-2.277208	-0.245048
H	1.271151	-1.786928	-1.324368
H	0.881243	-3.480592	-1.177369
H	-3.554947	-0.406823	1.481853
H	-1.865447	-0.150844	1.134755
H	2.192390	-3.710967	0.865314
H	3.173506	-3.135764	-0.459978
H	-2.512962	0.251581	-1.314377
H	-4.186793	0.079867	-0.836256
H	3.695929	-2.021811	1.685860
H	2.069940	-1.403746	1.803704
H	-3.915073	2.067677	0.691104
H	-3.646884	2.422863	-1.005529
H	2.425688	-0.056652	-0.282976
H	4.023949	-0.735643	-0.445999
H	-1.986610	3.543691	0.354255
H	-1.525071	2.043694	1.138601
H	4.718111	0.310648	1.723490
H	4.120974	1.530654	0.610887
H	3.104555	0.958498	1.940840
H	1.828987	2.336208	0.634958
H	0.371943	2.927682	1.225925
H	1.952816	2.528954	-1.861279
H	0.690897	1.680920	-2.556325

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	1.268881
N1	C14	1.436607
N2	C16	1.378571
N2	H42	1.006595
N2	H43	1.004918
N3	C16	1.387014
N3	H44	1.008154
N3	H45	1.007455
C4	C6	1.528301
C4	H18	1.094238
C4	C5	1.524882
C4	H17	1.094526
C5	H20	1.093850
C5	H19	1.096608
C5	C7	1.524890
C6	H21	1.094821
C6	C8	1.527894
C6	H22	1.094647
C7	C9	1.527445
C7	H23	1.094341
C7	H24	1.094784
C8	H26	1.093959
C8	H25	1.094732
C8	C10	1.525154
C9	C11	1.526265
C9	H27	1.094588
C9	H28	1.094728
C10	C12	1.524401
C10	H29	1.091897
C10	H30	1.094648
C11	C13	1.523896
C11	H31	1.094867
C11	H32	1.094989
C12	C14	1.525615
C12	H33	1.094922
C12	H34	1.092765
C13	H35	1.092975
C13	H36	1.094475
C13	C15	1.522887
C14	H38	1.103419
C14	H37	1.098719
C15	H39	1.091045
C15	H41	1.093071
C15	H40	1.091859

Total SCF energy

	Value	Units
Total Energy	-677.20315798	Eh
Nuclear Repulsion	1201.11449128	Eh
Electronic Energy	-1878.31764925	Eh
One Electron Energy	-3300.17122781	Eh
Two Electron Energy	1421.85357856	Eh
Potential Energy	-1351.03197763	Eh
Kinetic Energy	673.82881965	Eh
Virial Ratio	2.00500771
Dispersion correction	-0.020745163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66223	-2.86621	0.79602
y	-8.30172	8.55295	0.25123
z	4.76587	-4.43566	0.33022
μ [Debye]			2.28169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20315798	Eh
Final Single Point Energy	-677.22390314
Nuclear Repulsion	1201.11449128	Eh
Dispersion correction	-0.020745163	Eh

Report data

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