C_22_P_1_22_O_P_1_22_O_hess_orca

Title:	C_22_P_1_22_O_P_1_22_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486952
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C9H20N2O
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
C_22_P_1_22_O_P_1_22_O_hess_orca
C	-3.218105	1.258553	0.802660
C	-2.278430	1.351697	-0.392072
N	-1.168907	0.411298	-0.399621
C	-1.523533	-0.995103	-0.541706
C	-1.506744	-1.794573	0.754509
C	-0.039435	0.797521	0.300355
N	1.112897	0.085928	0.048925
C	2.249367	0.366795	0.914349
C	3.030465	1.626184	0.561630
C	1.446158	-0.437512	-1.265344
C	1.815462	-1.914326	-1.263435
O	-0.059603	1.715264	1.099767
H	-3.718915	0.290723	0.856976
H	-3.996848	2.018138	0.721815
H	-2.679671	1.424633	1.733399
H	-2.843167	1.192076	-1.315081
H	-1.870311	2.359122	-0.452316
H	-0.889935	-1.488977	-1.280301
H	-2.527503	-1.019879	-0.968463
H	-1.815708	-2.823640	0.565426
H	-2.184021	-1.370332	1.494601
H	-0.508681	-1.824095	1.190756
H	1.894043	0.434435	1.941366
H	2.911383	-0.501215	0.874748
H	3.878157	1.738993	1.238341
H	2.403193	2.509611	0.655755
H	3.432439	1.593347	-0.452188
H	2.287472	0.134748	-1.672142
H	0.617744	-0.248538	-1.945528
H	2.047989	-2.246273	-2.275695
H	1.006782	-2.536410	-0.880518
H	2.695967	-2.108292	-0.650866

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H14	1.090846
C1	H15	1.088011
C1	C2	1.522843
C1	H13	1.091080
C2	N3	1.454458
C2	H17	1.088621
C2	H16	1.093779
N3	C6	1.383778
N3	C4	1.457365
C4	C5	1.523026
C4	H18	1.091275
C4	H19	1.091188
C5	H21	1.089229
C5	H22	1.089639
C5	H20	1.090958
C6	N7	1.377480
C6	O12	1.217259
N7	C8	1.455819
N7	C10	1.453394
C8	H23	1.088850
C8	C9	1.523347
C8	H24	1.092371
C9	H26	1.087554
C9	H27	1.091095
C9	H25	1.090525
C10	C11	1.522291
C10	H29	1.088408
C10	H28	1.095799
C11	H32	1.090024
C11	H31	1.089760
C11	H30	1.090380

Total SCF energy

	Value	Units
Total Energy	-538.62706851	Eh
Nuclear Repulsion	809.99295261	Eh
Electronic Energy	-1348.62002112	Eh
One Electron Energy	-2337.95756467	Eh
Two Electron Energy	989.33754355	Eh
Potential Energy	-1073.02376487	Eh
Kinetic Energy	534.39669637	Eh
Virial Ratio	2.00791616

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33716	-0.30741	0.02974
y	-6.11147	5.16018	-0.95129
z	-1.71334	0.92573	-0.78761
μ [Debye]			3.14009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-538.62706851	Eh
Dispersion correction	-0.01963282	Eh
Final Single Point Energy	-538.58678432	Eh
Nuclear Repulsion	809.99295261	Eh
Zero point vibrational energy	0.29986278	Eh


Total enthalpy	-538.27164652	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02014472	Eh
Rotational entropy	0.01469858	Eh
Translational entropy	0.01964156	Eh
Final entropy	0.05448486	Eh
Final Gibbs free energy	-538.32613138	Eh

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