/low-field_CCS Phosphamidon_C10

Title:	/low-field_CCS Phosphamidon_C10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495169
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C10H20ClNO5P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/low-field_CCS Phosphamidon_C10
Cl	-0.186897	1.403385	1.555951
P	2.218216	-0.760952	-0.002377
O	1.669418	0.626956	-0.688150
O	-2.575905	2.186728	-0.720801
O	3.551344	-1.004878	-0.774940
O	2.690729	-0.364523	1.419306
O	1.172531	-1.774716	-0.056637
N	-2.751313	0.020808	-0.236666
C	-4.213638	0.126818	-0.445352
C	-2.209354	-1.306537	0.137111
C	-1.999556	1.060848	-0.365508
C	-4.933576	0.784570	0.721135
C	-2.642024	-1.739923	1.525392
C	-0.550057	1.045152	-0.086584
C	0.355338	0.711926	-1.008220
C	0.034494	0.391060	-2.426692
C	3.563199	-1.490153	-2.125008
C	3.721001	0.602243	1.682765
H	-4.377951	0.681687	-1.367807
H	-4.565606	-0.890611	-0.600668
H	-2.571071	-1.999445	-0.623177
H	-1.124369	-1.277171	0.067277
H	-6.001959	0.797756	0.510484
H	-4.778755	0.235958	1.648190
H	-4.609239	1.813257	0.864922
H	-3.719349	-1.881754	1.603749
H	-2.164347	-2.692532	1.748456
H	-2.321782	-1.020256	2.278465
H	0.263040	-0.660792	-2.609453
H	-1.008198	0.572374	-2.680819
H	0.662399	0.994009	-3.083101
H	2.926104	-2.368749	-2.213134
H	4.592020	-1.753577	-2.347915
H	3.231250	-0.703943	-2.803138
H	3.441661	1.568088	1.262926
H	4.664976	0.263782	1.261425
H	3.797317	0.674775	2.762718
H	-1.928927	2.897856	-0.774413

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.719924
P2	O6	1.549712
P2	O7	1.457436
P2	O5	1.559995
P2	O3	1.642484
O3	C15	1.355165
O4	C11	1.313780
O4	H38	0.962890
O5	C17	1.434683
O6	C18	1.437187
N8	C9	1.480940
N8	C10	1.481646
N8	C11	1.289737
C9	H19	1.088945
C9	C12	1.520408
C9	H20	1.087734
C10	C13	1.517350
C10	H21	1.090412
C10	H22	1.087627
C11	C14	1.476175
C12	H24	1.088290
C12	H23	1.089032
C12	H25	1.088148
C13	H28	1.089768
C13	H26	1.089443
C13	H27	1.088759
C14	C15	1.334239
C15	C16	1.489281
C16	H31	1.090268
C16	H29	1.091800
C16	H30	1.088422
C17	H34	1.090035
C17	H33	1.085151
C17	H32	1.088847
C18	H36	1.087737
C18	H35	1.089565
C18	H37	1.085073

Total SCF energy

	Value	Units
Total Energy	-1625.51743395117205	Eh
Nuclear Repulsion	1896.44012340337213	Eh
Electronic Energy	-3521.95756229128710	Eh
One Electron Energy	-5983.99228552347267	Eh
Two Electron Energy	2462.03472323218557	Eh
Potential Energy	-3246.12589960620244	Eh
Kinetic Energy	1620.60846565503039	Eh
Virial Ratio	2.00302908962910

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-16.574901272	14.672769012	-1.902132261
y	-6.693420849	7.756086805	1.062665956
z	-7.143868101	5.803544463	-1.340323638
μ [Debye]			6.502152556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.51743395	Eh
Dispersion correction	-0.02111966	Eh
Final Single Point Energy	-1625.54835444	Eh
Nuclear Repulsion	1896.4401234	Eh
Zero point vibrational energy	0.31472708	Eh


Total enthalpy	-1625.21008996	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03635102	Eh
Rotational entropy	0.01603097	Eh
Translational entropy	0.02043047	Eh
Final entropy	0.07281246	Eh
Final Gibbs free energy	-1625.28290242	Eh

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