dodine_CONF900_gas

Title:	dodine_CONF900_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401932
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_CONF900_gas
N	-3.058507	3.627666	1.172654
N	-2.977754	6.000167	1.058972
N	-2.849235	4.902221	3.077294
C	0.310826	-1.970645	-0.402738
C	1.675417	-2.503281	0.015127
C	0.122627	-0.489074	-0.103638
C	1.846049	-3.991237	-0.265858
C	-1.237310	0.043783	-0.535738
C	3.172707	-4.572783	0.216584
C	-1.443689	1.515509	-0.202749
C	4.420086	-3.946929	-0.405808
C	-2.798720	2.042223	-0.652789
C	4.470985	-3.989422	-1.931152
C	-3.039683	3.492997	-0.258720
C	4.416650	-5.397230	-2.508612
C	-2.968808	4.777224	1.702125
H	-0.474016	-2.543685	0.102949
H	0.165954	-2.146820	-1.474294
H	1.827083	-2.317217	1.084346
H	2.453493	-1.931784	-0.501230
H	0.912865	0.085512	-0.599229
H	0.255440	-0.315982	0.969721
H	1.724170	-4.173978	-1.338783
H	1.030572	-4.538043	0.217783
H	-1.360629	-0.110580	-1.613546
H	-2.026226	-0.546881	-0.057381
H	3.234469	-4.462150	1.303723
H	3.174567	-5.650788	0.031839
H	-1.344299	1.668340	0.875005
H	-0.649319	2.109144	-0.670271
H	5.300811	-4.461644	-0.008611
H	4.513934	-2.908234	-0.076893
H	-3.593748	1.428944	-0.218995
H	-2.890258	1.948700	-1.739722
H	5.392558	-3.502492	-2.260743
H	3.657017	-3.390326	-2.349976
H	-2.258901	4.111224	-0.736544
H	-3.993415	3.818248	-0.697700
H	5.209267	-6.023809	-2.095138
H	3.466958	-5.889781	-2.296006
H	4.538955	-5.385979	-3.591878
H	-2.406481	6.714719	1.478326
H	-2.892776	5.971628	0.057705
H	-3.433545	5.613900	3.487737
H	-2.962796	4.012226	3.535114

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	1.437818
N1	C16	1.268806
N2	H42	1.006377
N2	H43	1.005272
N2	C16	1.381780
N3	H45	1.007267
N3	H44	1.008151
N3	C16	1.386006
C4	H18	1.095563
C4	C5	1.523293
C4	C6	1.523132
C4	H17	1.095478
C5	H19	1.095834
C5	H20	1.094822
C5	C7	1.523838
C6	C8	1.523179
C6	H22	1.095308
C6	H21	1.095553
C7	H24	1.094490
C7	C9	1.526751
C7	H23	1.095179
C8	H25	1.095767
C8	C10	1.522975
C8	H26	1.095490
C9	H28	1.093723
C9	H27	1.094498
C9	C11	1.528077
C10	H29	1.093064
C10	C12	1.521865
C10	H30	1.096359
C11	C13	1.526784
C11	H32	1.093563
C11	H31	1.094702
C12	C14	1.522530
C12	H33	1.093781
C12	H34	1.094783
C13	H36	1.094017
C13	H35	1.093173
C13	C15	1.522608
C14	H38	1.099134
C14	H37	1.104600
C15	H41	1.090207
C15	H39	1.091698
C15	H40	1.090744

Total SCF energy

	Value	Units
Total Energy	-677.20509757	Eh
Nuclear Repulsion	1054.89935728	Eh
Electronic Energy	-1732.10445485	Eh
One Electron Energy	-3007.91419370	Eh
Two Electron Energy	1275.80973886	Eh
Potential Energy	-1351.03646970	Eh
Kinetic Energy	673.83137213	Eh
Virial Ratio	2.00500678
Dispersion correction	-0.015798409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.53307	-15.57526	-0.04219
y	-21.38570	22.42914	1.04344
z	-8.71021	8.79059	0.08037
μ [Debye]			2.66223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20509757	Eh
Final Single Point Energy	-677.22089598
Nuclear Repulsion	1054.89935728	Eh
Dispersion correction	-0.015798409	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License