dodine_CONF124_gas

Title:	dodine_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402070
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_CONF124_gas
N	-0.134879	1.966906	0.056520
N	0.222618	4.263229	0.548179
N	1.440775	2.624635	1.602391
C	-1.251768	-2.345605	0.198457
C	-0.305901	-3.303319	-0.514499
C	-2.497579	-2.042695	-0.626305
C	0.940571	-3.677563	0.283443
C	-3.388959	-0.946000	-0.045635
C	1.781156	-2.497137	0.768064
C	-2.690637	0.394804	0.176981
C	2.161732	-1.501651	-0.321488
C	-2.048458	0.984085	-1.071434
C	3.190659	-0.478209	0.141508
C	-1.265038	2.257574	-0.785712
C	3.407009	0.633516	-0.874577
C	0.449696	2.908597	0.677676
H	-0.722457	-1.413710	0.415295
H	-1.543778	-2.760825	1.169750
H	-0.008871	-2.857249	-1.469342
H	-0.843702	-4.220535	-0.774901
H	-3.087905	-2.957312	-0.738997
H	-2.193956	-1.767630	-1.641437
H	1.566694	-4.327899	-0.335361
H	0.648348	-4.279510	1.149421
H	-4.244396	-0.801126	-0.713242
H	-3.806648	-1.287514	0.906604
H	1.251209	-1.962769	1.562977
H	2.690561	-2.889745	1.234684
H	-3.422348	1.109079	0.569442
H	-1.927436	0.299729	0.952424
H	1.270849	-0.965200	-0.662663
H	2.552742	-2.034392	-1.195625
H	-2.817360	1.192774	-1.822479
H	-1.358738	0.267075	-1.523971
H	4.137542	-0.980566	0.360694
H	2.861809	-0.047799	1.093710
H	-0.939334	2.689904	-1.741847
H	-1.956254	2.993494	-0.338260
H	4.160580	1.348674	-0.541577
H	3.742350	0.229516	-1.831227
H	2.478171	1.177607	-1.052651
H	0.338839	4.807348	1.386552
H	-0.583430	4.532335	0.011406
H	2.267558	3.196140	1.522043
H	1.665577	1.642354	1.608431

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	1.439132
N1	C16	1.270569
N2	C16	1.379624
N2	H42	1.006202
N2	H43	1.005115
N3	C16	1.384908
N3	H45	1.007695
N3	H44	1.008288
C4	C5	1.523216
C4	H18	1.095941
C4	H17	1.093443
C4	C6	1.524478
C5	H19	1.094957
C5	H20	1.094680
C5	C7	1.526585
C6	H22	1.094687
C6	H21	1.094399
C6	C8	1.527899
C7	C9	1.528020
C7	H24	1.094373
C7	H23	1.094479
C8	H26	1.094466
C8	H25	1.094742
C8	C10	1.528060
C9	H28	1.094940
C9	H27	1.094660
C9	C11	1.524124
C10	H30	1.092166
C10	H29	1.095270
C10	C12	1.522559
C11	C13	1.523315
C11	H32	1.095818
C11	H31	1.094465
C12	H34	1.092981
C12	H33	1.094911
C12	C14	1.522221
C13	H36	1.095483
C13	H35	1.094072
C13	C15	1.521568
C14	H38	1.104342
C14	H37	1.098720
C15	H39	1.090967
C15	H40	1.091260
C15	H41	1.091094

Total SCF energy

	Value	Units
Total Energy	-677.20380918	Eh
Nuclear Repulsion	1195.77008854	Eh
Electronic Energy	-1872.97389772	Eh
One Electron Energy	-3289.74064867	Eh
Two Electron Energy	1416.76675095	Eh
Potential Energy	-1351.03417524	Eh
Kinetic Energy	673.83036605	Eh
Virial Ratio	2.00500637
Dispersion correction	-0.020754436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.40641	-1.26438	0.14203
y	-9.20639	10.22490	1.01851
z	-2.81717	3.01396	0.19679
μ [Debye]			2.66133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20380918	Eh
Final Single Point Energy	-677.22456362
Nuclear Repulsion	1195.77008854	Eh
Dispersion correction	-0.020754436	Eh

Report data

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