Phosphamidon_Z_CONF91_water

Title:	Phosphamidon_Z_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395833
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_CONF91_water
Cl	-0.756796	-1.376667	1.887921
P	2.387502	-0.111072	-0.460166
O	1.305606	0.230341	0.682705
O	-2.834118	1.312070	1.637549
O	3.170316	1.270500	-0.525322
O	3.327137	-1.165951	0.247386
O	1.837820	-0.626300	-1.728435
N	-3.143518	-0.036403	-0.156072
C	-4.537147	0.368330	-0.305474
C	-2.652897	-1.052816	-1.081484
C	-2.410056	0.495671	0.823689
C	-5.479909	-0.436724	0.570724
C	-2.148820	-0.484893	-2.393944
C	-0.985786	0.035940	0.919332
C	0.043501	0.699023	0.404790
C	-0.053957	1.952495	-0.389975
C	4.275860	1.430592	-1.429486
C	3.928633	-0.940481	1.532062
H	-4.628608	1.432733	-0.092851
H	-4.800096	0.241342	-1.355862
H	-1.873583	-1.645803	-0.607294
H	-3.478280	-1.742823	-1.263516
H	-6.509621	-0.129020	0.387768
H	-5.407594	-1.503364	0.354929
H	-5.268923	-0.287104	1.629289
H	-2.907104	0.125920	-2.885389
H	-1.257413	0.125095	-2.248613
H	-1.889090	-1.299702	-3.069906
H	0.548665	2.735622	0.072506
H	0.307760	1.809757	-1.409697
H	-1.076583	2.314294	-0.455131
H	4.683127	2.421380	-1.249467
H	3.944768	1.360713	-2.464780
H	5.051542	0.688154	-1.241821
H	3.193328	-1.078349	2.323618
H	4.364926	0.055153	1.606680
H	4.716396	-1.680341	1.641889

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	1.728022
P2	O6	1.579973
P2	O3	1.610347
P2	O7	1.475167
P2	O5	1.589272
O3	C15	1.374703
O4	C11	1.228293
O5	C17	1.437139
O6	C18	1.436324
N8	C9	1.458880
N8	C11	1.334541
N8	C10	1.459518
C9	H19	1.089278
C9	H20	1.090222
C9	C12	1.518102
C10	H21	1.088035
C10	C13	1.516305
C10	H22	1.091101
C11	C14	1.499682
C12	H24	1.090650
C12	H23	1.090166
C12	H25	1.089707
C13	H28	1.090091
C13	H27	1.089868
C13	H26	1.090690
C14	C15	1.328106
C15	C16	1.487394
C16	H29	1.091022
C16	H30	1.091351
C16	H31	1.086696
C17	H34	1.090007
C17	H32	1.086248
C17	H33	1.089192
C18	H36	1.089590
C18	H35	1.089147
C18	H37	1.086290

Solvation input


CPCM Dielectric	-0.04644797Eh
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	-1625.17382964	Eh
Nuclear Repulsion	1812.36762304	Eh
Electronic Energy	-3437.54145268	Eh
One Electron Energy	-5838.05311484	Eh
Two Electron Energy	2400.51166215	Eh
Potential Energy	-3245.28064930	Eh
Kinetic Energy	1620.10681965	Eh
Virial Ratio	2.00312758
Dispersion correction	-0.019391165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.47588	12.86139	1.38551
y	6.06038	-5.71652	0.34386
z	-13.31883	12.18486	-1.13397
μ [Debye]			4.63400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17382964	Eh
Final Single Point Energy	-1625.19322081
CPCM Dielectric	-0.04644797	Eh
Nuclear Repulsion	1812.36762304	Eh
Dispersion correction	-0.019391165	Eh

Report data

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