Phosphamidon_Z_CONF10_water

Title:	Phosphamidon_Z_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395898
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_CONF10_water
Cl	-0.073436	-1.415850	1.678215
P	2.274653	-0.135885	-0.607108
O	1.467188	0.772297	0.465284
O	-2.690453	0.748123	1.939933
O	3.497192	0.796665	-0.987548
O	2.968567	-1.286500	0.219232
O	1.422894	-0.642923	-1.700004
N	-2.897148	-0.433067	0.018409
C	-4.344844	-0.236833	-0.004290
C	-2.288794	-1.146798	-1.100221
C	-2.191492	0.144436	0.994539
C	-4.774186	1.149306	-0.456382
C	-2.158031	-0.325171	-2.368268
C	-0.699706	0.007769	0.923066
C	0.101535	0.931255	0.405210
C	-0.335173	2.200386	-0.231396
C	3.296776	2.018974	-1.714046
C	3.666808	-1.056901	1.452798
H	-4.757424	-0.988608	-0.675770
H	-4.749610	-0.452253	0.985318
H	-1.311209	-1.521514	-0.805652
H	-2.901232	-2.029423	-1.288825
H	-5.863160	1.202327	-0.472787
H	-4.417997	1.929271	0.215154
H	-4.415622	1.373653	-1.460254
H	-3.128717	-0.016381	-2.755548
H	-1.552998	0.566608	-2.206329
H	-1.672591	-0.925554	-3.137810
H	0.096136	3.051879	0.298011
H	0.012897	2.243272	-1.265439
H	-1.416058	2.318476	-0.232551
H	2.798090	2.762087	-1.092445
H	2.717502	1.849982	-2.621243
H	4.282918	2.384611	-1.985726
H	3.018401	-0.589502	2.192454
H	4.548776	-0.437878	1.294502
H	3.975593	-2.031602	1.818860

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	1.728917
P2	O5	1.583978
P2	O6	1.577425
P2	O3	1.620746
P2	O7	1.475467
O3	C15	1.376185
O4	C11	1.227668
O5	C17	1.435968
O6	C18	1.435946
N8	C9	1.461111
N8	C10	1.459740
N8	C11	1.335773
C9	H20	1.090672
C9	H19	1.089162
C9	C12	1.519902
C10	H21	1.087592
C10	C13	1.516612
C10	H22	1.090724
C11	C14	1.499737
C12	H25	1.089339
C12	H23	1.090387
C12	H24	1.089117
C13	H26	1.089756
C13	H28	1.090095
C13	H27	1.089752
C14	C15	1.327776
C15	C16	1.485488
C16	H29	1.091485
C16	H30	1.091896
C16	H31	1.087317
C17	H32	1.089630
C17	H34	1.086267
C17	H33	1.089552
C18	H36	1.089089
C18	H37	1.085998
C18	H35	1.089029

Solvation input


CPCM Dielectric	-0.04541416Eh
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	-1625.17364198	Eh
Nuclear Repulsion	1855.27285473	Eh
Electronic Energy	-3480.44649671	Eh
One Electron Energy	-5923.86907074	Eh
Two Electron Energy	2443.42257403	Eh
Potential Energy	-3245.28441201	Eh
Kinetic Energy	1620.11077003	Eh
Virial Ratio	2.00312502
Dispersion correction	-0.021062062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.79275	16.49254	0.69979
y	12.01273	-10.82359	1.18914
z	-14.16585	12.89223	-1.27362
μ [Debye]			4.77282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17364198	Eh
Final Single Point Energy	-1625.19470404
CPCM Dielectric	-0.04541416	Eh
Nuclear Repulsion	1855.27285473	Eh
Dispersion correction	-0.021062062	Eh

Report data

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