dodine_CONF84_gas

Title:	dodine_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401938
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_CONF84_gas
N	-0.758964	1.686042	-0.655873
N	-0.308245	3.749997	0.446783
N	1.120804	1.957503	0.634073
C	-1.453332	-2.302617	0.613146
C	-0.394072	-1.972506	-0.431642
C	-2.890288	-2.143491	0.112245
C	1.030922	-2.094702	0.092478
C	-3.221895	-0.760183	-0.448923
C	2.070403	-1.795321	-0.983544
C	-3.056445	0.366437	0.565034
C	3.517426	-1.836614	-0.501475
C	-3.155563	1.769780	-0.025785
C	3.900228	-0.690943	0.428783
C	-2.077512	2.079406	-1.074017
C	5.356315	-0.749525	0.867514
C	-0.055872	2.438155	0.087802
H	-1.294525	-1.674085	1.494667
H	-1.315847	-3.331843	0.959907
H	-0.534394	-0.949581	-0.790902
H	-0.523121	-2.629169	-1.299939
H	-3.579402	-2.379552	0.929444
H	-3.079630	-2.890598	-0.664959
H	1.204329	-3.099919	0.492786
H	1.151422	-1.411445	0.940320
H	-2.592063	-0.571985	-1.321212
H	-4.251155	-0.763478	-0.821693
H	1.944594	-2.515690	-1.797294
H	1.861464	-0.814342	-1.427147
H	-3.811230	0.255436	1.349930
H	-2.089005	0.276911	1.061787
H	4.184672	-1.817635	-1.368888
H	3.707670	-2.791312	0.001030
H	-3.085898	2.493672	0.793203
H	-4.139032	1.923104	-0.482041
H	3.257055	-0.690706	1.313107
H	3.716087	0.259542	-0.084352
H	-2.306124	1.531202	-1.990725
H	-2.158845	3.139809	-1.361114
H	5.611610	0.077586	1.530368
H	5.569427	-1.676448	1.402208
H	6.029789	-0.705257	0.010106
H	-0.002458	4.010209	1.369160
H	-1.228019	4.094791	0.235542
H	1.898991	2.597660	0.611689
H	1.362974	1.051122	0.266167

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	1.438106
N1	C16	1.270065
N2	C16	1.383289
N2	H42	1.005980
N2	H43	1.004734
N3	H44	1.007907
N3	H45	1.007734
N3	C16	1.383476
C4	C5	1.524004
C4	H17	1.094236
C4	H18	1.094738
C4	C6	1.530054
C5	C7	1.523234
C5	H19	1.093222
C5	H20	1.096266
C6	C8	1.529187
C6	H21	1.094722
C6	H22	1.094562
C7	H23	1.095800
C7	H24	1.095535
C7	C9	1.525770
C8	H25	1.092243
C8	H26	1.094689
C8	C10	1.524715
C9	C11	1.525769
C9	H28	1.096704
C9	H27	1.094051
C10	H29	1.094570
C10	C12	1.525865
C10	H30	1.091201
C11	H32	1.095515
C11	H31	1.094524
C11	C13	1.524624
C12	H33	1.095269
C12	H34	1.094938
C12	C14	1.535204
C13	H36	1.095736
C13	H35	1.093481
C13	C15	1.521876
C14	H38	1.101587
C14	H37	1.092312
C15	H41	1.091181
C15	H40	1.091101
C15	H39	1.090258

Total SCF energy

	Value	Units
Total Energy	-677.20090718	Eh
Nuclear Repulsion	1186.75818490	Eh
Electronic Energy	-1863.95909207	Eh
One Electron Energy	-3271.59752080	Eh
Two Electron Energy	1407.63842872	Eh
Potential Energy	-1351.02397025	Eh
Kinetic Energy	673.82306307	Eh
Virial Ratio	2.00501295
Dispersion correction	-0.020644772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03217	-4.85755	0.17462
y	-8.65583	9.52030	0.86447
z	1.39849	-0.96612	0.43237
μ [Debye]			2.49659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20090718	Eh
Final Single Point Energy	-677.22155195
Nuclear Repulsion	1186.7581849	Eh
Dispersion correction	-0.020644772	Eh

Report data

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