Phosphamidon_Z_CONF4_water

Title:	Phosphamidon_Z_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395845
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_Z_CONF4_water
Cl	-0.275324	-1.376058	1.525691
P	2.288611	-0.240445	-0.497599
O	1.546783	0.717452	0.581296
O	-2.699879	0.957512	1.834601
O	3.580167	0.598739	-0.872065
O	2.885470	-1.447463	0.320638
O	1.403791	-0.671994	-1.596175
N	-2.868628	0.005712	-0.215001
C	-4.316379	0.181553	-0.255338
C	-2.262523	-0.668469	-1.358733
C	-2.188644	0.416354	0.858089
C	-5.062446	-0.983376	0.370781
C	-1.935108	0.270392	-2.503712
C	-0.711233	0.157593	0.855964
C	0.210512	1.030548	0.467908
C	-0.051746	2.389524	-0.070749
C	3.467725	1.828710	-1.606667
C	3.642271	-1.288071	1.530092
H	-4.581121	1.115877	0.237224
H	-4.602350	0.292855	-1.301543
H	-1.369297	-1.206799	-1.049068
H	-2.966455	-1.433273	-1.690355
H	-4.825750	-1.922127	-0.131749
H	-4.820290	-1.091211	1.428010
H	-6.137577	-0.823813	0.287703
H	-2.818289	0.813662	-2.841777
H	-1.177192	0.999104	-2.219184
H	-1.551397	-0.299708	-3.349834
H	-1.111815	2.628937	-0.099076
H	0.446586	3.137193	0.548934
H	0.346776	2.481938	-1.083047
H	2.880038	1.694701	-2.514249
H	4.477803	2.122608	-1.877908
H	3.021286	2.609389	-0.990735
H	3.854654	-2.288908	1.894959
H	3.071603	-0.748367	2.284477
H	4.581415	-0.770929	1.338490

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	1.729346
P2	O3	1.622310
P2	O6	1.575641
P2	O7	1.475131
P2	O5	1.585109
O3	C15	1.377137
O4	C11	1.227921
O5	C17	1.437050
O6	C18	1.435595
N8	C9	1.458948
N8	C10	1.459454
N8	C11	1.335113
C9	H20	1.090281
C9	H19	1.088883
C9	C12	1.518453
C10	H22	1.091063
C10	H21	1.087908
C10	C13	1.516456
C11	C14	1.499902
C12	H23	1.090786
C12	H25	1.090078
C12	H24	1.089955
C13	H27	1.089226
C13	H26	1.090614
C13	H28	1.090032
C14	C15	1.327498
C15	C16	1.485176
C16	H30	1.091490
C16	H31	1.091837
C16	H29	1.087137
C17	H34	1.090018
C17	H33	1.086373
C17	H32	1.089513
C18	H37	1.089100
C18	H35	1.086236
C18	H36	1.089054

Solvation input


CPCM Dielectric	-0.04623552Eh
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	-1625.17409856	Eh
Nuclear Repulsion	1853.40797811	Eh
Electronic Energy	-3478.58207667	Eh
One Electron Energy	-5920.28941283	Eh
Two Electron Energy	2441.70733616	Eh
Potential Energy	-3245.28154236	Eh
Kinetic Energy	1620.10744381	Eh
Virial Ratio	2.00312736
Dispersion correction	-0.020551213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.28317	15.26997	0.98681
y	9.25062	-8.00154	1.24908
z	-12.46847	11.16770	-1.30077
μ [Debye]			5.22522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17409856	Eh
Final Single Point Energy	-1625.19464977
CPCM Dielectric	-0.04623552	Eh
Nuclear Repulsion	1853.40797811	Eh
Dispersion correction	-0.020551213	Eh

Report data

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