C_18_P_1_18_O_P_1_18_O_hess_orca

Title:	C_18_P_1_18_O_P_1_18_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486892
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C13H28N2O
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

44
C_18_P_1_18_O_P_1_18_O_hess_orca
N	1.418595	0.286115	0.305005
C	2.815017	0.445775	-0.101178
C	3.572764	0.888425	1.149319
C	3.388970	-0.882551	-0.598700
C	2.946685	1.520641	-1.180989
C	0.386337	-0.084023	-0.482075
N	-0.840219	-0.130392	0.255316
C	-1.718044	1.053600	0.036674
C	-0.874655	2.249148	-0.441760
C	-2.816641	0.843704	-1.010737
C	-2.344156	1.505438	1.364126
C	-1.343483	-1.522844	0.401608
C	-0.182516	-2.372023	0.945704
C	-1.842986	-2.192799	-0.890941
C	-2.458956	-1.603783	1.445011
O	0.498056	-0.348728	-1.662280
H	1.185888	0.438333	1.270880
H	4.630468	1.022703	0.925271
H	3.194847	1.839358	1.531721
H	3.498049	0.144553	1.945723
H	3.306681	-1.652289	0.170288
H	2.867607	-1.228386	-1.488626
H	4.445303	-0.768173	-0.847155
H	2.432730	1.230551	-2.094710
H	3.998103	1.683818	-1.422702
H	2.530220	2.469132	-0.838549
H	-1.528360	3.116053	-0.536595
H	-0.092879	2.514550	0.269931
H	-0.417800	2.086252	-1.417320
H	-2.395382	0.519683	-1.962161
H	-3.347975	1.781990	-1.180787
H	-3.562485	0.113836	-0.698192
H	-3.086976	0.816962	1.755972
H	-2.844013	2.466693	1.231281
H	-1.572098	1.634227	2.123738
H	-0.537560	-3.381425	1.155677
H	0.639362	-2.470764	0.236068
H	0.211300	-1.958719	1.875425
H	-2.076514	-3.240387	-0.689134
H	-1.095761	-2.161314	-1.679351
H	-2.751394	-1.732701	-1.271537
H	-2.158246	-1.157107	2.392457
H	-3.382526	-1.130786	1.114844
H	-2.695356	-2.652246	1.631142

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	H17	1.005106
N1	C2	1.463035
N1	C6	1.349835
C2	C5	1.529269
C2	C3	1.527698
C2	C4	1.530163
C3	H18	1.089480
C3	H19	1.092395
C3	H20	1.092331
C4	H21	1.091151
C4	H22	1.087837
C4	H23	1.091170
C5	H25	1.091115
C5	H26	1.091029
C5	H24	1.087744
C6	O16	1.214674
C6	N7	1.431899
N7	C12	1.487817
N7	C8	1.490040
C8	C11	1.535677
C8	C9	1.539331
C8	C10	1.532332
C9	H29	1.089481
C9	H27	1.089884
C9	H28	1.090007
C10	H32	1.089346
C10	H30	1.089796
C10	H31	1.091610
C11	H35	1.090720
C11	H34	1.091566
C11	H33	1.085967
C12	C15	1.529549
C12	C14	1.539164
C12	C13	1.537852
C13	H37	1.090329
C13	H38	1.091005
C13	H36	1.090430
C14	H40	1.086705
C14	H41	1.087083
C14	H39	1.092109
C15	H42	1.089771
C15	H43	1.088907
C15	H44	1.090782

Total SCF energy

	Value	Units
Total Energy	-695.54432083	Eh
Nuclear Repulsion	1322.60474634	Eh
Electronic Energy	-2018.14906716	Eh
One Electron Energy	-3570.81432855	Eh
Two Electron Energy	1552.66526139	Eh
Potential Energy	-1385.44590670	Eh
Kinetic Energy	689.90158587	Eh
Virial Ratio	2.00817904

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68458	1.89299	0.20841
y	0.87930	-0.55389	0.32541
z	4.13766	-3.11928	1.01838
μ [Debye]			2.76859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-695.54432083	Eh
Dispersion correction	-0.03127518	Eh
Final Single Point Energy	-695.50312025	Eh
Nuclear Repulsion	1322.60474634	Eh
Zero point vibrational energy	0.41392696	Eh


Total enthalpy	-695.06903238	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02772776	Eh
Rotational entropy	0.01542568	Eh
Translational entropy	0.02004086	Eh
Final entropy	0.06319429	Eh
Final Gibbs free energy	-695.13222668	Eh

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