Phosphamidon_Z_CONF145_water

Title:	Phosphamidon_Z_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395881
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_CONF145_water
Cl	-0.191075	0.469199	2.294570
P	2.532239	-0.474804	-0.468472
O	1.381484	-1.116662	0.464388
O	-2.935885	-1.265162	1.147280
O	1.887451	0.936732	-0.807062
O	3.704754	-0.261040	0.567461
O	2.965695	-1.285064	-1.622564
N	-2.767005	0.754976	0.135076
C	-4.211102	0.819742	-0.078370
C	-1.938262	1.811526	-0.440551
C	-2.259035	-0.331779	0.724714
C	-4.706267	0.000440	-1.258670
C	-1.621620	1.629582	-1.913327
C	-0.769995	-0.373416	0.900866
C	0.048840	-1.071108	0.122189
C	-0.352503	-1.849243	-1.079910
C	2.165182	1.605032	-2.049122
C	3.549446	0.476536	1.791274
H	-4.713991	0.500968	0.835110
H	-4.466475	1.869258	-0.221257
H	-2.466572	2.752420	-0.285968
H	-1.012372	1.896983	0.123898
H	-4.292562	0.357103	-2.201175
H	-4.458992	-1.055853	-1.154929
H	-5.792051	0.080301	-1.322207
H	-2.518092	1.655504	-2.531784
H	-0.970434	2.439248	-2.244307
H	-1.105996	0.687492	-2.099318
H	-1.431973	-1.891475	-1.199951
H	0.061744	-1.413453	-1.991437
H	0.019557	-2.871807	-1.003380
H	1.811586	1.017471	-2.894999
H	3.230356	1.807238	-2.159105
H	1.626590	2.548053	-2.016524
H	3.040017	-0.128578	2.538813
H	3.005630	1.407700	1.636140
H	4.551318	0.709360	2.140972

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	1.728456
P2	O3	1.614449
P2	O6	1.579127
P2	O7	1.475240
P2	O5	1.588341
O3	C15	1.376632
O4	C11	1.227962
O5	C17	1.437523
O6	C18	1.437309
N8	C9	1.461222
N8	C10	1.460979
N8	C11	1.336691
C9	H20	1.089548
C9	H19	1.090394
C9	C12	1.519721
C10	H21	1.090087
C10	C13	1.517378
C10	H22	1.087740
C11	C14	1.500001
C12	H23	1.089347
C12	H25	1.090569
C12	H24	1.089799
C13	H27	1.090482
C13	H26	1.089414
C13	H28	1.089952
C14	C15	1.328007
C15	C16	1.487149
C16	H30	1.091968
C16	H31	1.090836
C16	H29	1.086945
C17	H33	1.089761
C17	H34	1.086477
C17	H32	1.088929
C18	H37	1.086390
C18	H36	1.089435
C18	H35	1.088345

Solvation input


CPCM Dielectric	-0.04810556Eh
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	-1625.17299545	Eh
Nuclear Repulsion	1857.07562653	Eh
Electronic Energy	-3482.24862198	Eh
One Electron Energy	-5926.38345942	Eh
Two Electron Energy	2444.13483744	Eh
Potential Energy	-3245.27170301	Eh
Kinetic Energy	1620.09870756	Eh
Virial Ratio	2.00313209
Dispersion correction	-0.021760471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.22040	16.72734	-0.49306
y	10.84786	-7.34020	3.50766
z	-18.20092	17.11601	-1.08491
μ [Debye]			9.41626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17299545	Eh
Final Single Point Energy	-1625.19475592
CPCM Dielectric	-0.04810556	Eh
Nuclear Repulsion	1857.07562653	Eh
Dispersion correction	-0.021760471	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License