dodine_CONF138_gas

Title:	dodine_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402062
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_CONF138_gas
N	-0.636978	2.993519	0.259871
N	0.923903	1.790593	-1.085059
N	1.615398	3.456109	0.338026
C	-1.884381	-2.539659	-0.653900
C	-0.484173	-3.133011	-0.503470
C	-2.471395	-2.022495	0.659419
C	0.590582	-2.062803	-0.344612
C	-3.623330	-1.032591	0.493356
C	1.994542	-2.619768	-0.142422
C	-3.259245	0.262553	-0.234831
C	3.088530	-1.557080	-0.203898
C	-2.063820	0.992801	0.362630
C	3.003430	-0.497989	0.888620
C	-1.766002	2.324758	-0.323632
C	4.106984	0.543109	0.770714
C	0.536331	2.739633	-0.152388
H	-2.564500	-3.284048	-1.077275
H	-1.835286	-1.733770	-1.393431
H	-0.247443	-3.743243	-1.380229
H	-0.461288	-3.815594	0.353235
H	-1.687416	-1.559044	1.264218
H	-2.819417	-2.875831	1.248532
H	0.334721	-1.404243	0.489445
H	0.585680	-1.423564	-1.235434
H	-4.449486	-1.517810	-0.035772
H	-4.009546	-0.780728	1.485564
H	2.045116	-3.146775	0.816390
H	2.193977	-3.374649	-0.909671
H	-3.066051	0.055203	-1.292450
H	-4.131182	0.923836	-0.223820
H	3.050020	-1.063489	-1.181640
H	4.066924	-2.045352	-0.151688
H	-1.172608	0.361419	0.300604
H	-2.227233	1.176718	1.428555
H	3.055661	-0.981374	1.869043
H	2.036179	0.006208	0.841541
H	-1.665876	2.149059	-1.409920
H	-2.638501	2.975986	-0.222105
H	4.052990	1.281077	1.573348
H	5.097835	0.088322	0.817425
H	4.041465	1.075607	-0.180911
H	1.692341	2.062817	-1.675808
H	0.181162	1.347840	-1.598538
H	2.425744	2.900418	0.565568
H	1.341723	4.060350	1.095824

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	1.436110
N1	C16	1.269279
N2	H43	1.005662
N2	C16	1.385916
N2	H42	1.006771
N3	H44	1.008577
N3	C16	1.385002
N3	H45	1.007106
C4	H18	1.094885
C4	H17	1.093583
C4	C5	1.528162
C4	C6	1.528676
C5	H19	1.094135
C5	H20	1.095622
C5	C7	1.525018
C6	H21	1.093248
C6	C8	1.527888
C6	H22	1.093780
C7	H24	1.096455
C7	H23	1.093077
C7	C9	1.523875
C8	H26	1.094109
C8	H25	1.094508
C8	C10	1.529775
C9	H27	1.095269
C9	H28	1.094665
C9	C11	1.526399
C10	H29	1.094932
C10	H30	1.094391
C10	C12	1.522913
C11	H32	1.094710
C11	H31	1.095945
C11	C13	1.523979
C12	H33	1.093960
C12	H34	1.093949
C12	C14	1.527665
C13	H36	1.091790
C13	H35	1.094358
C13	C15	1.521716
C14	H38	1.093462
C14	H37	1.104951
C15	H40	1.091237
C15	H39	1.091665
C15	H41	1.092445

Total SCF energy

	Value	Units
Total Energy	-677.20109965	Eh
Nuclear Repulsion	1195.08607031	Eh
Electronic Energy	-1872.28716996	Eh
One Electron Energy	-3287.73188128	Eh
Two Electron Energy	1415.44471132	Eh
Potential Energy	-1351.02530813	Eh
Kinetic Energy	673.82420849	Eh
Virial Ratio	2.00501153
Dispersion correction	-0.021308990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.66689	-2.12534	0.54155
y	-11.44540	10.91251	-0.53290
z	0.07670	-0.48614	-0.40944
μ [Debye]			2.19377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20109965	Eh
Final Single Point Energy	-677.22240864
Nuclear Repulsion	1195.08607031	Eh
Dispersion correction	-0.021308990	Eh

Report data

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