Phosphamidon_E_CONF95_gas

Title:	Phosphamidon_E_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381154
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_CONF95_gas
Cl	-2.200949	-2.422214	1.055042
P	2.238753	-0.175814	-0.768325
O	0.625936	-0.238932	-0.539630
O	-0.873840	0.497595	2.215881
O	2.453152	1.399354	-0.697840
O	2.871003	-0.696057	0.582566
O	2.706920	-0.870304	-1.969201
N	-2.252929	0.994564	0.499088
C	-2.460631	2.336901	1.021489
C	-2.924644	0.628350	-0.732869
C	-1.406904	0.185342	1.168844
C	-1.304132	3.286791	0.741490
C	-2.346245	1.289116	-1.975062
C	-1.129567	-1.162575	0.562840
C	-0.075463	-1.376313	-0.221035
C	0.370570	-2.673936	-0.797188
C	2.213876	2.212912	-1.839822
C	2.600974	-0.120625	1.864678
H	-3.379383	2.721566	0.575361
H	-2.632992	2.276022	2.096397
H	-2.895472	-0.452732	-0.849241
H	-3.981321	0.890480	-0.631922
H	-1.132586	3.408428	-0.327658
H	-1.521099	4.270657	1.158476
H	-0.383756	2.926872	1.196409
H	-1.290352	1.046636	-2.088687
H	-2.871328	0.937621	-2.863462
H	-2.447833	2.374235	-1.944597
H	0.522552	-2.589134	-1.872610
H	1.318904	-2.995637	-0.363040
H	-0.362187	-3.452027	-0.605082
H	2.692536	1.803612	-2.729437
H	2.634701	3.191919	-1.625408
H	1.143933	2.323135	-2.024840
H	1.533811	-0.076565	2.079810
H	3.025863	0.880183	1.934957
H	3.084501	-0.763637	2.595278

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	1.725344
P2	O5	1.591254
P2	O3	1.630173
P2	O7	1.464104
P2	O6	1.579652
O3	C15	1.373717
O4	C11	1.215708
O5	C17	1.422411
O6	C18	1.431031
N8	C11	1.348767
N8	C10	1.450183
N8	C9	1.455305
C9	C12	1.522557
C9	H20	1.090340
C9	H19	1.091376
C10	H21	1.087719
C10	H22	1.093375
C10	C13	1.521250
C11	C14	1.503674
C12	H25	1.087927
C12	H24	1.090387
C12	H23	1.089633
C13	H26	1.089320
C13	H28	1.090290
C13	H27	1.090191
C14	C15	1.330894
C15	C16	1.488195
C16	H29	1.089414
C16	H31	1.085939
C16	H30	1.091473
C17	H33	1.086978
C17	H34	1.091402
C17	H32	1.089980
C18	H36	1.089535
C18	H35	1.089523
C18	H37	1.086756

Total SCF energy

	Value	Units
Total Energy	-1625.15552103	Eh
Nuclear Repulsion	1867.66343610	Eh
Electronic Energy	-3492.81895713	Eh
One Electron Energy	-5947.53038205	Eh
Two Electron Energy	2454.71142492	Eh
Potential Energy	-3245.31827619	Eh
Kinetic Energy	1620.16275516	Eh
Virial Ratio	2.00308164
Dispersion correction	-0.021254064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.43832	4.50265	-0.93567
y	21.06965	-19.91754	1.15212
z	-6.90755	6.43005	-0.47749
μ [Debye]			3.96297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15552103	Eh
Final Single Point Energy	-1625.17677509
Nuclear Repulsion	1867.6634361	Eh
Dispersion correction	-0.021254064	Eh

Report data

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