Phosphamidon_Z_CONF66_water

Title:	Phosphamidon_Z_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395841
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_CONF66_water
Cl	-0.247587	-0.907053	1.669551
P	2.778323	0.156789	-0.377300
O	1.434771	-0.692778	-0.705234
O	-1.939131	1.807008	0.520619
O	2.409208	1.042816	0.885376
O	3.738435	-0.959723	0.180064
O	3.340057	0.871495	-1.538651
N	-3.050743	-0.076927	-0.063401
C	-4.346897	0.590797	-0.009194
C	-3.050497	-1.489227	-0.426284
C	-1.947311	0.616556	0.214695
C	-4.934874	0.616241	1.389979
C	-3.068531	-1.718609	-1.925335
C	-0.642031	-0.121157	0.182008
C	0.215519	-0.063906	-0.830630
C	-0.030853	0.625296	-2.125206
C	1.955827	2.401537	0.782233
C	3.401958	-1.856048	1.249663
H	-4.249917	1.601653	-0.403508
H	-5.014002	0.059022	-0.687233
H	-2.191177	-1.987755	0.017586
H	-3.928448	-1.941397	0.037428
H	-5.047505	-0.391840	1.790469
H	-4.311535	1.189188	2.075999
H	-5.921848	1.078398	1.368855
H	-2.164880	-1.330847	-2.395677
H	-3.123924	-2.787036	-2.133865
H	-3.930305	-1.243316	-2.395297
H	0.198178	-0.041948	-2.955797
H	-1.062224	0.951505	-2.229099
H	0.608003	1.505146	-2.222832
H	2.166570	2.875339	1.736941
H	0.883099	2.431574	0.597234
H	2.478948	2.940534	-0.005645
H	3.152021	-1.311755	2.159077
H	4.286431	-2.460169	1.430298
H	2.576674	-2.507774	0.968511

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	1.728005
P2	O7	1.474817
P2	O5	1.586077
P2	O3	1.623095
P2	O6	1.574506
O3	C15	1.377599
O4	C11	1.229159
O5	C17	1.436076
O6	C18	1.435499
N8	C10	1.458175
N8	C11	1.332598
N8	C9	1.459044
C9	H20	1.089748
C9	H19	1.089366
C9	C12	1.517910
C10	H21	1.088109
C10	H22	1.091002
C10	C13	1.516606
C11	C14	1.499682
C12	H24	1.089699
C12	H25	1.090024
C12	H23	1.090553
C13	H26	1.090030
C13	H28	1.090606
C13	H27	1.089995
C14	C15	1.328196
C15	C16	1.487154
C16	H31	1.091698
C16	H29	1.089748
C16	H30	1.086707
C17	H33	1.088978
C17	H32	1.086448
C17	H34	1.088543
C18	H37	1.088525
C18	H36	1.086225
C18	H35	1.088925

Solvation input


CPCM Dielectric	-0.04354684Eh
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	-1625.17211308	Eh
Nuclear Repulsion	1842.63597599	Eh
Electronic Energy	-3467.80808906	Eh
One Electron Energy	-5897.93070353	Eh
Two Electron Energy	2430.12261447	Eh
Potential Energy	-3245.28310359	Eh
Kinetic Energy	1620.11099052	Eh
Virial Ratio	2.00312394
Dispersion correction	-0.020579629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.31680	22.77975	-2.53705
y	-0.10339	-1.72607	-1.82946
z	-5.73483	6.10396	0.36912
μ [Debye]			8.00557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17211308	Eh
Final Single Point Energy	-1625.1926927
CPCM Dielectric	-0.04354684	Eh
Nuclear Repulsion	1842.63597599	Eh
Dispersion correction	-0.020579629	Eh

Report data

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