dodine_CONF284_gas

Title:	dodine_CONF284_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402011
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_CONF284_gas
N	-1.500060	2.359217	-0.322122
N	-1.495865	4.079126	1.327442
N	0.467554	3.204290	0.512102
C	-0.766798	-1.947450	-0.089489
C	0.103652	-0.990568	-0.898071
C	-2.212665	-2.039246	-0.580657
C	1.530582	-0.852997	-0.375304
C	-2.946414	-0.702574	-0.681427
C	2.357610	-2.131988	-0.429701
C	-3.010125	0.063229	0.633918
C	3.815166	-1.920714	-0.041661
C	-3.637964	1.449445	0.523873
C	4.642715	-3.199183	-0.082184
C	-2.927858	2.372710	-0.473599
C	6.104603	-2.973319	0.274898
C	-0.916245	3.168328	0.463254
H	-0.749249	-1.644203	0.962530
H	-0.337761	-2.953346	-0.109784
H	-0.352539	0.003025	-0.904054
H	0.131756	-1.320406	-1.943187
H	-2.767037	-2.710338	0.083258
H	-2.222630	-2.517335	-1.565298
H	1.502559	-0.482978	0.656515
H	2.043173	-0.079697	-0.958396
H	-2.461875	-0.087282	-1.442796
H	-3.962900	-0.883688	-1.046239
H	1.919474	-2.889675	0.227073
H	2.309789	-2.547908	-1.442351
H	-3.571099	-0.524250	1.367859
H	-2.004229	0.176129	1.042211
H	3.866254	-1.487872	0.963700
H	4.264106	-1.177587	-0.710224
H	-3.632895	1.911006	1.516698
H	-4.689853	1.367610	0.230842
H	4.574528	-3.642099	-1.080468
H	4.207555	-3.933962	0.601955
H	-3.156868	2.040055	-1.488888
H	-3.375519	3.378470	-0.400187
H	6.576375	-2.272381	-0.415992
H	6.208033	-2.560333	1.279806
H	6.675054	-3.901844	0.240991
H	-1.000265	4.950334	1.425354
H	-2.487945	4.209500	1.226319
H	0.854656	3.260313	1.440760
H	0.875740	2.454348	-0.023306

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	1.435874
N1	C16	1.269770
N2	H42	1.007080
N2	H43	1.005707
N2	C16	1.382871
N3	H45	1.007815
N3	H44	1.007667
N3	C16	1.385128
C4	H17	1.094993
C4	C6	1.529772
C4	H18	1.093760
C4	C5	1.525487
C5	H19	1.093331
C5	C7	1.525890
C5	H20	1.096289
C6	H22	1.094617
C6	C8	1.528147
C6	H21	1.094749
C7	H24	1.095782
C7	H23	1.096517
C7	C9	1.524058
C8	H25	1.092266
C8	H26	1.095050
C8	C10	1.523367
C9	C11	1.523050
C9	H28	1.095781
C9	H27	1.094260
C10	H29	1.094757
C10	H30	1.091456
C10	C12	1.525741
C11	H32	1.095793
C11	H31	1.095770
C11	C13	1.523471
C12	H34	1.095004
C12	H33	1.094882
C12	C14	1.533499
C13	C15	1.521722
C13	H36	1.094217
C13	H35	1.094255
C14	H38	1.103333
C14	H37	1.092665
C15	H40	1.091373
C15	H41	1.090286
C15	H39	1.091427

Total SCF energy

	Value	Units
Total Energy	-677.20206787	Eh
Nuclear Repulsion	1144.61682126	Eh
Electronic Energy	-1821.81888913	Eh
One Electron Energy	-3187.36162701	Eh
Two Electron Energy	1365.54273787	Eh
Potential Energy	-1351.02935056	Eh
Kinetic Energy	673.82728269	Eh
Virial Ratio	2.00500838
Dispersion correction	-0.018786357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70484	-8.75829	-0.05346
y	-13.49816	14.27187	0.77371
z	-0.22785	0.84900	0.62115
μ [Debye]			2.52561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20206787	Eh
Final Single Point Energy	-677.22085423
Nuclear Repulsion	1144.61682126	Eh
Dispersion correction	-0.018786357	Eh

Report data

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