Phosphamidon_Z_CONF186_water

Title:	Phosphamidon_Z_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395852
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_CONF186_water
Cl	-0.322858	-1.062209	1.848208
P	2.652835	0.665979	-0.557272
O	1.439645	0.742521	0.513921
O	-2.771903	1.383258	1.283248
O	3.717397	-0.152295	0.279030
O	2.188996	-0.332830	-1.685611
O	3.062705	1.973717	-1.101408
N	-2.966848	-0.446909	-0.032257
C	-4.416202	-0.298802	-0.112950
C	-2.373056	-1.479604	-0.873674
C	-2.265856	0.438229	0.682342
C	-4.855524	0.675233	-1.191081
C	-2.568823	-2.889209	-0.344814
C	-0.786834	0.218481	0.781684
C	0.128265	0.991455	0.201731
C	-0.169763	2.106416	-0.737256
C	4.444983	0.459317	1.358805
C	1.866931	-1.714952	-1.462542
H	-4.834653	-1.284789	-0.312969
H	-4.800646	0.005355	0.859782
H	-2.823453	-1.392448	-1.865041
H	-1.312901	-1.271477	-1.010643
H	-4.494206	1.684651	-0.996333
H	-4.497846	0.367436	-2.174349
H	-5.944408	0.711298	-1.231056
H	-2.120398	-3.599850	-1.039068
H	-2.097179	-3.025268	0.627249
H	-3.623989	-3.147518	-0.250500
H	-1.237535	2.295921	-0.808489
H	0.314576	3.025990	-0.406908
H	0.186440	1.881180	-1.744223
H	3.797392	0.603148	2.222769
H	4.872046	1.414669	1.056055
H	5.247775	-0.223815	1.620026
H	2.778590	-2.305459	-1.387246
H	1.296577	-2.043588	-2.326604
H	1.267117	-1.856914	-0.564194

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	1.730004
P2	O7	1.474536
P2	O3	1.620229
P2	O5	1.581855
P2	O6	1.576678
O3	C15	1.370820
O4	C11	1.228923
O5	C17	1.438529
O6	C18	1.436575
N8	C9	1.459135
N8	C10	1.458434
N8	C11	1.336230
C9	H20	1.089273
C9	C12	1.517931
C9	H19	1.089623
C10	C13	1.518224
C10	H21	1.092365
C10	H22	1.089039
C11	C14	1.498554
C12	H24	1.090637
C12	H25	1.090214
C12	H23	1.089680
C13	H27	1.088975
C13	H28	1.090410
C13	H26	1.089993
C14	C15	1.330880
C15	C16	1.487836
C16	H30	1.090564
C16	H31	1.091602
C16	H29	1.086795
C17	H32	1.089264
C17	H34	1.085993
C17	H33	1.089375
C18	H37	1.089477
C18	H36	1.086236
C18	H35	1.088802

Solvation input


CPCM Dielectric	-0.04720778Eh
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	-1625.17255440	Eh
Nuclear Repulsion	1824.04930152	Eh
Electronic Energy	-3449.22185593	Eh
One Electron Energy	-5860.33034932	Eh
Two Electron Energy	2411.10849340	Eh
Potential Energy	-3245.26757090	Eh
Kinetic Energy	1620.09501650	Eh
Virial Ratio	2.00313410
Dispersion correction	-0.019923842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.81036	18.31849	-0.49187
y	-7.21296	4.21008	-3.00288
z	-11.44969	10.42089	-1.02880
μ [Debye]			8.16453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1725544	Eh
Final Single Point Energy	-1625.19247825
CPCM Dielectric	-0.04720778	Eh
Nuclear Repulsion	1824.04930152	Eh
Dispersion correction	-0.019923842	Eh

Report data

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