C_17_P_1_17_O_P_1_17_O_hess_orca

Title:	C_17_P_1_17_O_P_1_17_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486880
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_17_P_1_17_O_P_1_17_O_hess_orca
N	-1.122819	0.603440	0.168887
C	-2.495715	0.165072	-0.093661
C	-2.833431	-1.068673	0.743420
C	-2.728602	-0.115419	-1.580400
C	-3.394488	1.320557	0.347792
C	-0.004639	-0.145566	-0.101130
N	1.163272	0.539761	0.121083
C	2.499384	-0.055032	0.039196
C	2.782896	-0.544494	-1.380439
C	3.477851	1.070007	0.378043
C	2.676841	-1.196837	1.043615
O	-0.044203	-1.295507	-0.495264
H	-0.997531	1.602351	0.177553
H	-2.658324	-0.874999	1.802571
H	-3.886420	-1.326546	0.618493
H	-2.237614	-1.928825	0.449480
H	-2.107808	-0.937327	-1.930203
H	-3.772398	-0.379785	-1.759150
H	-2.502114	0.766492	-2.182742
H	-3.259849	1.545482	1.407284
H	-4.442645	1.067532	0.191439
H	-3.192295	2.229485	-0.225422
H	1.099161	1.343208	0.724632
H	2.137050	-1.373730	-1.657227
H	2.636235	0.260593	-2.101755
H	3.818285	-0.880814	-1.457083
H	3.381671	1.903741	-0.319938
H	4.504343	0.708365	0.326533
H	3.319403	1.449372	1.391155
H	2.000999	-2.020745	0.826590
H	2.484415	-0.852797	2.061694
H	3.698887	-1.578459	1.009552

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	C6	1.372678
N1	C2	1.464903
N1	H13	1.006775
C2	C5	1.528993
C2	C4	1.530786
C2	C3	1.528687
C3	H16	1.086858
C3	H14	1.090859
C3	H15	1.091280
C4	H17	1.087787
C4	H18	1.091490
C4	H19	1.091732
C5	H20	1.091440
C5	H21	1.089542
C5	H22	1.093438
C6	N7	1.372249
C6	O12	1.216253
N7	C8	1.464814
N7	H23	1.006930
C8	C10	1.529028
C8	C9	1.528174
C8	C11	1.531035
C9	H26	1.091337
C9	H24	1.086904
C9	H25	1.090858
C10	H28	1.089552
C10	H29	1.093352
C10	H27	1.091577
C11	H30	1.087514
C11	H32	1.091501
C11	H31	1.091731

Total SCF energy

	Value	Units
Total Energy	-538.65285829	Eh
Nuclear Repulsion	787.01214160	Eh
Electronic Energy	-1325.66499989	Eh
One Electron Energy	-2292.46813290	Eh
Two Electron Energy	966.80313301	Eh
Potential Energy	-1073.04548095	Eh
Kinetic Energy	534.39262266	Eh
Virial Ratio	2.00797211

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06040	-0.01514	0.04525
y	1.84697	-0.53154	1.31543
z	0.67069	-0.21877	0.45191
μ [Debye]			3.53724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-538.65285829	Eh
Dispersion correction	-0.01877388	Eh
Final Single Point Energy	-538.61710112	Eh
Nuclear Repulsion	787.0121416	Eh
Zero point vibrational energy	0.29719131	Eh


Total enthalpy	-538.30423397	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02016932	Eh
Rotational entropy	0.01478504	Eh
Translational entropy	0.01964156	Eh
Final entropy	0.05459592	Eh
Final Gibbs free energy	-538.35882989	Eh

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