PHOSPHAMIDON_2

Title:	PHOSPHAMIDON_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285561
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C10H20ClNO5P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
PHOSPHAMIDON_2
Cl	0.164892	-1.438381	-1.561803
P	-2.629149	0.134810	0.130359
O	-1.350254	-0.426818	0.798052
O	1.995533	1.401879	-1.335863
O	-3.847867	-0.514159	0.786570
O	-2.679412	1.640142	0.394111
O	-2.656449	-0.171740	-1.387349
N	3.151322	-0.231361	-0.263199
C	4.425261	0.421189	-0.582057
C	3.182098	-1.497289	0.459777
C	2.033712	0.367404	-0.699120
C	4.718068	1.627536	0.296720
C	3.632459	-1.361519	1.905734
C	0.702705	-0.290031	-0.381935
C	-0.049681	0.111563	0.630267
C	0.336067	1.067438	1.698955
C	-4.230342	-1.909333	0.640412
C	-3.628077	2.563858	-0.212357
H	5.203388	-0.334970	-0.478171
H	4.391825	0.722812	-1.628741
H	2.190608	-1.945341	0.423963
H	3.846741	-2.174350	-0.081385
H	3.954728	2.392655	0.162487
H	4.763146	1.354364	1.351126
H	5.678552	2.061766	0.020641
H	4.647640	-0.972122	1.976001
H	2.973238	-0.693559	2.461768
H	3.619060	-2.336907	2.391483
H	0.261681	0.583459	2.673728
H	1.355517	1.414750	1.551330
H	-0.326020	1.933632	1.695867
H	-3.494490	-2.533441	1.141204
H	-4.306120	-2.155771	-0.415991
H	-5.196679	-1.997960	1.123198
H	-3.298570	3.552842	0.083963
H	-4.621062	2.356586	0.177900
H	-3.595543	2.457523	-1.293894
H	-1.832461	-0.510681	-1.781356

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	1.732062
P2	O7	1.548598
P2	O3	1.548164
P2	O6	1.529090
P2	O5	1.528740
O3	C15	1.417567
O4	C11	1.215334
O5	C17	1.454015
O6	C18	1.456372
O7	H38	0.974207
N8	C9	1.466428
N8	C10	1.458155
N8	C11	1.340746
C9	C12	1.520940
C9	H19	1.089977
C9	H20	1.089790
C10	C13	1.520543
C10	H22	1.092254
C10	H21	1.088616
C11	C14	1.518027
C12	H24	1.090150
C12	H25	1.089635
C12	H23	1.089088
C13	H27	1.090833
C13	H28	1.089731
C13	H26	1.089569
C14	C15	1.323599
C15	C16	1.484787
C16	H29	1.090849
C16	H31	1.090257
C16	H30	1.087059
C17	H33	1.087410
C17	H32	1.087098
C17	H34	1.083856
C18	H37	1.087239
C18	H36	1.086868
C18	H35	1.083730

Total SCF energy

	Value	Units
Total Energy	-1625.51377669	Eh
Nuclear Repulsion	1839.65184945	Eh
Electronic Energy	-3465.16562614	Eh
One Electron Energy	-5869.27359109	Eh
Two Electron Energy	2404.10796495	Eh
Potential Energy	-3246.15412296	Eh
Kinetic Energy	1620.64034627	Eh
Virial Ratio	2.00300710
Dispersion correction	-0.019276445	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.23238	-20.77769	-2.54531
y	4.96940	-5.60681	-0.63741
z	13.36946	-12.41717	0.95229
μ [Debye]			7.09511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.51377669	Eh
Final Single Point Energy	-1625.53324029
Nuclear Repulsion	1839.65184945	Eh
Zero point vibrational energy	0.31231651	Eh
Dispersion correction	-0.019276445	Eh


Total enthalpy	-1625.19687751	Eh
Final Gibbs free energy	-1625.27103761	Eh

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