dodine_CONF1312_gas

Title:	dodine_CONF1312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402067
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_CONF1312_gas
N	-0.856362	3.257520	0.727342
N	-1.564461	5.520864	0.870525
N	0.165919	4.733645	2.167450
C	-1.573572	-3.426970	-0.171520
C	-0.131119	-3.722154	-0.577432
C	-1.814388	-2.031286	0.401522
C	0.866855	-3.603655	0.568194
C	-1.441915	-0.895289	-0.542966
C	2.288128	-4.023144	0.199812
C	-1.772084	0.482454	0.016350
C	2.927436	-3.223725	-0.933717
C	-1.462593	1.609871	-0.958250
C	3.015965	-1.724993	-0.671040
C	-1.732326	2.993463	-0.382399
C	3.765003	-0.980662	-1.766979
C	-0.782234	4.431107	1.203248
H	-1.895007	-4.171520	0.563768
H	-2.220898	-3.567640	-1.042938
H	0.161039	-3.060196	-1.397800
H	-0.082695	-4.736157	-0.988021
H	-1.271496	-1.911756	1.344059
H	-2.873758	-1.942290	0.661876
H	0.524042	-4.224122	1.402710
H	0.875782	-2.579040	0.950761
H	-0.371850	-0.934726	-0.772793
H	-1.957889	-1.038380	-1.499712
H	2.920820	-3.941481	1.089241
H	2.287858	-5.083306	-0.072592
H	-2.834182	0.520534	0.285109
H	-1.217238	0.651151	0.942619
H	2.383295	-3.394099	-1.868028
H	3.935502	-3.613330	-1.107896
H	-2.058900	1.482054	-1.867516
H	-0.413347	1.558147	-1.263794
H	3.507494	-1.553186	0.291797
H	2.011756	-1.302473	-0.573206
H	-1.615206	3.731028	-1.193947
H	-2.789883	3.041839	-0.079945
H	3.282325	-1.114699	-2.736491
H	3.807825	0.090127	-1.567213
H	4.790948	-1.340564	-1.861299
H	-1.099091	6.412566	0.894637
H	-2.153054	5.410630	0.063176
H	-0.178249	5.284097	2.938594
H	0.646312	3.905599	2.480380

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	C16	1.268577
N1	C14	1.438250
N2	H43	1.005189
N2	H42	1.006123
N2	C16	1.382083
N3	H45	1.007156
N3	H44	1.008024
N3	C16	1.385716
C4	H18	1.094618
C4	C6	1.527843
C4	H17	1.094680
C4	C5	1.527275
C5	C7	1.523960
C5	H19	1.093869
C5	H20	1.095048
C6	H21	1.094256
C6	H22	1.094518
C6	C8	1.523576
C7	H24	1.093743
C7	H23	1.094951
C7	C9	1.526988
C8	H25	1.095178
C8	C10	1.523162
C8	H26	1.096388
C9	H28	1.094599
C9	H27	1.094556
C9	C11	1.527309
C10	H29	1.096236
C10	H30	1.092834
C10	C12	1.522071
C11	H31	1.094556
C11	H32	1.094681
C11	C13	1.524150
C12	H33	1.094844
C12	H34	1.094052
C12	C14	1.522724
C13	H36	1.093860
C13	C15	1.521896
C13	H35	1.094611
C14	H37	1.102873
C14	H38	1.101020
C15	H40	1.090105
C15	H41	1.091324
C15	H39	1.091282

Total SCF energy

	Value	Units
Total Energy	-677.20371324	Eh
Nuclear Repulsion	1116.71812351	Eh
Electronic Energy	-1793.92183675	Eh
One Electron Energy	-3131.63161809	Eh
Two Electron Energy	1337.70978135	Eh
Potential Energy	-1351.03459823	Eh
Kinetic Energy	673.83088499	Eh
Virial Ratio	2.00500545
Dispersion correction	-0.017217843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66131	-5.91719	-0.25588
y	-16.52922	17.54525	1.01603
z	-5.98721	6.15797	0.17076
μ [Debye]			2.69831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20371324	Eh
Final Single Point Energy	-677.22093108
Nuclear Repulsion	1116.71812351	Eh
Dispersion correction	-0.017217843	Eh

Report data

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