dodine_CONF242_gas

Title:	dodine_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402019
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_CONF242_gas
N	-0.301046	1.754620	-0.285157
N	0.246653	3.978374	-0.903601
N	1.320878	2.176618	-1.856299
C	-1.463212	-1.974625	-1.012270
C	-0.404937	-3.060436	-1.197268
C	-2.173562	-2.031751	0.335876
C	0.740273	-3.024276	-0.186902
C	-3.324013	-1.034186	0.472849
C	1.512101	-1.709380	-0.162741
C	-2.928404	0.425365	0.260633
C	2.720812	-1.755284	0.765382
C	-1.949230	0.974988	1.295356
C	3.498927	-0.444471	0.844001
C	-1.183349	2.181851	0.769783
C	2.746096	0.675081	1.550792
C	0.360356	2.605249	-0.957911
H	-2.207189	-2.070539	-1.810627
H	-1.006510	-0.990494	-1.146307
H	0.012957	-2.976654	-2.205829
H	-0.885190	-4.043268	-1.152990
H	-1.449924	-1.871219	1.140143
H	-2.565974	-3.042069	0.493128
H	1.431891	-3.841517	-0.416247
H	0.360336	-3.236658	0.817425
H	-4.102460	-1.294023	-0.251621
H	-3.782382	-1.151386	1.460157
H	1.853870	-1.474945	-1.179302
H	0.847764	-0.889475	0.123616
H	-2.492457	0.540434	-0.734165
H	-3.831423	1.043860	0.262479
H	3.392239	-2.553305	0.432559
H	2.395817	-2.040321	1.772426
H	-1.211351	0.218956	1.574542
H	-2.482628	1.241277	2.212367
H	3.768107	-0.121869	-0.166853
H	4.444258	-0.623728	1.363449
H	-1.913003	2.936726	0.434457
H	-0.623385	2.639803	1.598393
H	3.349253	1.582361	1.601931
H	1.816933	0.929748	1.041451
H	2.495425	0.389703	2.574523
H	1.093138	4.494319	-1.074432
H	-0.289977	4.347418	-0.138301
H	1.322370	2.653805	-2.743844
H	1.307023	1.174863	-1.961312

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	1.440098
N1	C16	1.270284
N2	H42	1.005942
N2	C16	1.378895
N2	H43	1.004913
N3	H45	1.007339
N3	H44	1.007693
N3	C16	1.383267
C4	H18	1.093186
C4	H17	1.095479
C4	C5	1.527467
C4	C6	1.524913
C5	H19	1.094920
C5	H20	1.094789
C5	C7	1.527630
C6	H22	1.095198
C6	H21	1.093740
C6	C8	1.528867
C7	H23	1.094905
C7	C9	1.524878
C7	H24	1.094592
C8	H25	1.094693
C8	H26	1.094813
C8	C10	1.527033
C9	H27	1.097799
C9	H28	1.093430
C9	C11	1.524632
C10	H29	1.092206
C10	H30	1.094524
C10	C12	1.526931
C11	H31	1.094725
C11	C13	1.526393
C11	H32	1.095904
C12	H33	1.092701
C12	C14	1.522931
C12	H34	1.093770
C13	H35	1.094694
C13	H36	1.093440
C13	C15	1.523058
C14	H37	1.102123
C14	H38	1.099943
C15	H39	1.090674
C15	H40	1.089783
C15	H41	1.091926

Total SCF energy

	Value	Units
Total Energy	-677.20288070	Eh
Nuclear Repulsion	1212.47342096	Eh
Electronic Energy	-1889.67630166	Eh
One Electron Energy	-3323.34902064	Eh
Two Electron Energy	1433.67271898	Eh
Potential Energy	-1351.03152291	Eh
Kinetic Energy	673.82864221	Eh
Virial Ratio	2.00500756
Dispersion correction	-0.021705586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.39708	-1.16531	0.23177
y	-8.03245	9.14300	1.11055
z	4.30109	-4.66287	-0.36178
μ [Debye]			3.02669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2028807	Eh
Final Single Point Energy	-677.22458629
Nuclear Repulsion	1212.47342096	Eh
Dispersion correction	-0.021705586	Eh

Report data

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