dodine_CONF801_gas

Title:	dodine_CONF801_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401946
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_CONF801_gas
N	-2.720099	3.536495	0.569911
N	-2.025529	5.781867	0.918880
N	-3.318279	5.207085	-0.895878
C	-0.699385	-2.630253	-1.044379
C	-0.151430	-3.472045	0.107045
C	-0.544538	-1.121352	-0.876124
C	1.321744	-3.243809	0.433746
C	-1.235608	-0.556772	0.359005
C	2.272011	-3.537161	-0.720738
C	-1.198923	0.964613	0.419140
C	3.738534	-3.434923	-0.322507
C	-1.881712	1.529671	1.655837
C	4.699479	-3.736523	-1.465261
C	-1.932438	3.051480	1.670464
C	6.160642	-3.648695	-1.049901
C	-2.671478	4.762451	0.246871
H	-1.761427	-2.864400	-1.168598
H	-0.221640	-2.934429	-1.980177
H	-0.300708	-4.529376	-0.134120
H	-0.745037	-3.290746	1.007531
H	-0.951883	-0.629551	-1.765038
H	0.516846	-0.851478	-0.854021
H	1.590421	-3.879717	1.283353
H	1.474897	-2.215445	0.777805
H	-2.278955	-0.892098	0.373823
H	-0.776674	-0.966457	1.265096
H	2.070728	-4.542197	-1.109018
H	2.078004	-2.850613	-1.551249
H	-0.157123	1.305225	0.391080
H	-1.679685	1.380143	-0.470300
H	3.937323	-4.122040	0.507416
H	3.941279	-2.430813	0.066331
H	-1.366604	1.180963	2.556875
H	-2.905890	1.149882	1.715368
H	4.510516	-3.043818	-2.291010
H	4.490703	-4.735902	-1.859142
H	-2.355691	3.375228	2.631914
H	-0.894598	3.429477	1.653131
H	6.829296	-3.869626	-1.882332
H	6.409345	-2.651086	-0.683991
H	6.387730	-4.355394	-0.249975
H	-1.636412	6.506202	0.338453
H	-1.404085	5.499839	1.657215
H	-3.845586	6.058563	-0.777403
H	-3.874968	4.474759	-1.306687

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	1.437660
N1	C16	1.268734
N2	H43	1.005421
N2	H42	1.006463
N2	C16	1.381324
N3	C16	1.386336
N3	H44	1.008516
N3	H45	1.007456
C4	C6	1.526129
C4	H18	1.093838
C4	C5	1.527955
C4	H17	1.094618
C5	H19	1.094712
C5	C7	1.526128
C5	H20	1.093670
C6	H22	1.095380
C6	C8	1.523769
C6	H21	1.094516
C7	H24	1.095155
C7	C9	1.523777
C7	H23	1.094714
C8	C10	1.523015
C8	H25	1.096009
C8	H26	1.095200
C9	C11	1.523066
C9	H27	1.096072
C9	H28	1.094868
C10	C12	1.521483
C10	H30	1.093115
C10	H29	1.096427
C11	H32	1.095690
C11	H31	1.095636
C11	C13	1.523241
C12	C14	1.522724
C12	H33	1.094899
C12	H34	1.093949
C13	C15	1.521590
C13	H36	1.094298
C13	H35	1.094262
C14	H37	1.099246
C14	H38	1.104669
C15	H39	1.090344
C15	H41	1.091272
C15	H40	1.091314

Total SCF energy

	Value	Units
Total Energy	-677.20502990	Eh
Nuclear Repulsion	1073.33126680	Eh
Electronic Energy	-1750.53629669	Eh
One Electron Energy	-3044.77456831	Eh
Two Electron Energy	1294.23827162	Eh
Potential Energy	-1351.03638895	Eh
Kinetic Energy	673.83135905	Eh
Virial Ratio	2.00500670
Dispersion correction	-0.016015930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.11444	-15.98589	0.12855
y	-20.01177	21.00733	0.99556
z	-1.66585	1.74943	0.08358
μ [Debye]			2.56034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2050299	Eh
Final Single Point Energy	-677.22104583
Nuclear Repulsion	1073.3312668	Eh
Dispersion correction	-0.016015930	Eh

Report data

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