Phosphamidon_E_CONF88_water

Title:	Phosphamidon_E_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381086
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_CONF88_water
Cl	-2.510552	-1.955168	-1.234250
P	2.225450	-0.207741	-0.148807
O	0.728622	-0.473674	0.396960
O	-1.128953	1.163482	-1.624220
O	2.486199	1.286657	0.304559
O	3.053161	-1.056856	0.900343
O	2.418942	-0.505762	-1.582490
N	-2.238460	1.059356	0.348419
C	-2.477707	2.498809	0.368111
C	-2.701672	0.313417	1.513266
C	-1.540525	0.526811	-0.656800
C	-1.345717	3.264558	1.030782
C	-4.192550	0.029681	1.487752
C	-1.265511	-0.948425	-0.595898
C	-0.110004	-1.429389	-0.151569
C	0.341899	-2.839541	-0.083302
C	2.324563	2.375847	-0.619815
C	4.489431	-1.060783	0.880777
H	-2.641346	2.853422	-0.647952
H	-3.409176	2.670272	0.907321
H	-2.144250	-0.616783	1.598355
H	-2.448151	0.897414	2.400171
H	-1.576889	4.329771	1.044392
H	-1.200482	2.943420	2.062955
H	-0.403528	3.132469	0.498427
H	-4.465464	-0.598460	0.640327
H	-4.479426	-0.493165	2.400128
H	-4.780231	0.946523	1.435293
H	1.188260	-3.016221	-0.749712
H	0.660019	-3.084492	0.930615
H	-0.449587	-3.527525	-0.366922
H	2.493538	3.286761	-0.052939
H	1.320673	2.396173	-1.040390
H	3.056887	2.311946	-1.422959
H	4.868671	-1.422632	-0.073964
H	4.807599	-1.734724	1.670972
H	4.884842	-0.065306	1.079934

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	1.723703
P2	O3	1.615263
P2	O5	1.583274
P2	O7	1.477059
P2	O6	1.583293
O3	C15	1.384763
O4	C11	1.229082
O5	C17	1.437682
O6	C18	1.436409
N8	C9	1.459333
N8	C11	1.334610
N8	C10	1.458718
C9	H20	1.089854
C9	H19	1.088537
C9	C12	1.518850
C10	C13	1.517852
C10	H22	1.091754
C10	H21	1.087764
C11	C14	1.501886
C12	H24	1.090690
C12	H23	1.090094
C12	H25	1.090215
C13	H28	1.090284
C13	H27	1.089998
C13	H26	1.089574
C14	C15	1.328138
C15	C16	1.482365
C16	H31	1.086376
C16	H29	1.091625
C16	H30	1.090518
C17	H32	1.086124
C17	H34	1.088771
C17	H33	1.088619
C18	H35	1.089169
C18	H36	1.086202
C18	H37	1.089490

Solvation input


CPCM Dielectric	-0.04592776Eh
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	-1625.17235588	Eh
Nuclear Repulsion	1840.79043892	Eh
Electronic Energy	-3465.96279480	Eh
One Electron Energy	-5895.49632625	Eh
Two Electron Energy	2429.53353145	Eh
Potential Energy	-3245.28061018	Eh
Kinetic Energy	1620.10825430	Eh
Virial Ratio	2.00312578
Dispersion correction	-0.019828817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26228	2.38804	0.12576
y	13.87054	-13.59340	0.27714
z	14.29486	-11.12893	3.16594
μ [Debye]			8.08427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17235588	Eh
Final Single Point Energy	-1625.1921847
CPCM Dielectric	-0.04592776	Eh
Nuclear Repulsion	1840.79043892	Eh
Dispersion correction	-0.019828817	Eh

Report data

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