Phosphamidon_Z_CONF69_water

Title:	Phosphamidon_Z_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395838
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_CONF69_water
Cl	-0.793523	0.875743	-2.071011
P	2.573178	0.315125	-0.294675
O	1.374196	1.389662	-0.222221
O	-2.959723	1.792659	0.369666
O	3.269801	0.554742	1.108164
O	1.896309	-1.111332	-0.126083
O	3.390873	0.517639	-1.506040
N	-2.735599	-0.461685	0.399389
C	-4.099849	-0.660331	0.876713
C	-1.960149	-1.666429	0.121597
C	-2.293013	0.778659	0.182329
C	-5.111522	-0.728762	-0.252734
C	-1.275540	-2.238907	1.346878
C	-0.895177	0.913340	-0.345461
C	0.171251	1.155871	0.408137
C	0.169845	1.255483	1.891049
C	4.394109	-0.244930	1.510417
C	1.666664	-1.980048	-1.247377
H	-4.112446	-1.588783	1.447902
H	-4.357250	0.134047	1.575390
H	-2.648600	-2.400338	-0.300322
H	-1.229408	-1.468017	-0.659344
H	-5.147894	0.203492	-0.816037
H	-4.877139	-1.537830	-0.945694
H	-6.106679	-0.914582	0.151620
H	-1.992584	-2.465803	2.136802
H	-0.767845	-3.167597	1.085032
H	-0.533599	-1.549412	1.749245
H	0.731721	0.437737	2.345141
H	0.635961	2.191700	2.201573
H	-0.837463	1.231630	2.299283
H	5.206875	-0.172036	0.788578
H	4.105643	-1.288166	1.633574
H	4.728818	0.147859	2.466079
H	1.210322	-2.881593	-0.848805
H	2.604685	-2.239518	-1.735361
H	0.992045	-1.528040	-1.972365

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	1.728951
P2	O5	1.584505
P2	O7	1.475480
P2	O3	1.611657
P2	O6	1.587877
O3	C15	1.378073
O4	C11	1.227922
O5	C17	1.437133
O6	C18	1.436908
N8	C9	1.458930
N8	C11	1.334710
N8	C10	1.459417
C9	H20	1.088780
C9	H19	1.090155
C9	C12	1.517833
C10	C13	1.515828
C10	H21	1.091147
C10	H22	1.087759
C11	C14	1.500216
C12	H24	1.090743
C12	H25	1.090123
C12	H23	1.089831
C13	H27	1.090313
C13	H26	1.090694
C13	H28	1.089853
C14	C15	1.328157
C15	C16	1.486255
C16	H30	1.090959
C16	H29	1.091152
C16	H31	1.087149
C17	H34	1.086095
C17	H32	1.089474
C17	H33	1.089368
C18	H36	1.088732
C18	H37	1.088591
C18	H35	1.086228

Solvation input


CPCM Dielectric	-0.05044608Eh
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	-1625.17321282	Eh
Nuclear Repulsion	1850.81827454	Eh
Electronic Energy	-3475.99148737	Eh
One Electron Energy	-5913.97663765	Eh
Two Electron Energy	2437.98515029	Eh
Potential Energy	-3245.27370632	Eh
Kinetic Energy	1620.10049349	Eh
Virial Ratio	2.00313111
Dispersion correction	-0.021283521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.84730	12.79570	-0.05160
y	-20.38858	16.39935	-3.98922
z	15.71658	-13.59470	2.12188
μ [Debye]			11.48570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17321282	Eh
Final Single Point Energy	-1625.19449634
CPCM Dielectric	-0.05044608	Eh
Nuclear Repulsion	1850.81827454	Eh
Dispersion correction	-0.021283521	Eh

Report data

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