Phosphamidon_E_CONF131_water

Title:	Phosphamidon_E_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381098
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19ClNO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Phosphamidon_E_CONF131_water
Cl	-2.263671	-2.368931	0.534395
P	2.308579	-0.196370	-0.831879
O	0.694103	-0.207227	-0.854456
O	-0.681816	0.376996	1.928046
O	2.614279	1.352915	-0.786827
O	2.584976	-0.810615	0.606668
O	2.980186	-0.853952	-1.969157
N	-2.276304	0.985321	0.441171
C	-2.528724	2.243226	1.136807
C	-2.995868	0.780026	-0.810705
C	-1.340473	0.158429	0.914089
C	-1.576441	3.350363	0.721155
C	-4.454527	0.406104	-0.619447
C	-1.118740	-1.128592	0.173928
C	-0.075982	-1.333038	-0.624873
C	0.290079	-2.577143	-1.346545
C	2.351976	2.163353	0.371446
C	3.901654	-1.285117	0.936985
H	-3.554987	2.537312	0.918656
H	-2.481114	2.077084	2.212144
H	-2.921875	1.704081	-1.387955
H	-2.487856	0.018611	-1.398995
H	-1.845972	4.277520	1.227429
H	-0.544343	3.116595	0.980567
H	-1.625170	3.532236	-0.353077
H	-4.928622	0.291057	-1.594074
H	-4.559819	-0.535197	-0.081282
H	-5.006774	1.172906	-0.075682
H	1.207567	-3.014919	-0.948214
H	-0.491223	-3.326896	-1.261045
H	0.448283	-2.371511	-2.405413
H	3.179440	2.085489	1.074675
H	1.425143	1.884575	0.870144
H	2.270435	3.188998	0.022927
H	4.651081	-0.505524	0.802958
H	4.162976	-2.152126	0.332472
H	3.872715	-1.572576	1.983852

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.726049
P2	O6	1.588430
P2	O5	1.579799
P2	O3	1.614670
P2	O7	1.475422
O3	C15	1.383181
O4	C11	1.228702
O5	C17	1.437779
O6	C18	1.438020
N8	C9	1.459435
N8	C11	1.335358
N8	C10	1.458462
C9	H19	1.089629
C9	H20	1.089137
C9	C12	1.518342
C10	H22	1.088078
C10	C13	1.517921
C10	H21	1.092049
C11	C14	1.501142
C12	H24	1.089573
C12	H25	1.090608
C12	H23	1.090220
C13	H27	1.089383
C13	H26	1.089908
C13	H28	1.090249
C14	C15	1.329370
C15	C16	1.484119
C16	H29	1.091833
C16	H31	1.090190
C16	H30	1.086219
C17	H32	1.088710
C17	H33	1.088777
C17	H34	1.086307
C18	H36	1.088774
C18	H37	1.086002
C18	H35	1.089665

Solvation input


CPCM Dielectric	-0.04582253Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17237931	Eh
Nuclear Repulsion	1841.88858487	Eh
Electronic Energy	-3467.06096418	Eh
One Electron Energy	-5897.08754853	Eh
Two Electron Energy	2430.02658435	Eh
Potential Energy	-3245.26521250	Eh
Kinetic Energy	1620.09283319	Eh
Virial Ratio	2.00313534
Dispersion correction	-0.020060634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.07728	5.95796	-1.11932
y	16.70701	-15.64708	1.05994
z	1.22504	-1.07353	0.15151
μ [Debye]			3.93715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17237931	Eh
Final Single Point Energy	-1625.19243994
CPCM Dielectric	-0.04582253	Eh
Nuclear Repulsion	1841.88858487	Eh
Dispersion correction	-0.020060634	Eh

Report data

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