Phosphamidon_Z_CONF88_water

Title:	Phosphamidon_Z_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395834
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_CONF88_water
Cl	-0.823000	-2.024007	1.088098
P	2.505390	-0.499750	0.117352
O	1.434091	-0.211931	1.285648
O	-2.870958	0.568671	1.855291
O	1.559331	-0.904213	-1.083680
O	3.076168	0.899893	-0.370580
O	3.508373	-1.467709	0.600531
N	-2.736518	0.374580	-0.398229
C	-4.085396	0.895416	-0.591158
C	-2.012651	-0.034798	-1.597826
C	-2.250982	0.262721	0.840303
C	-5.154579	-0.174830	-0.465460
C	-1.271375	1.103158	-2.272863
C	-0.867203	-0.301081	0.967084
C	0.233974	0.433300	1.071932
C	0.286018	1.918787	1.046117
C	2.041703	-1.014440	-2.433142
C	4.114014	1.572243	0.356767
H	-4.265437	1.701883	0.118538
H	-4.120292	1.345274	-1.583343
H	-1.324129	-0.843900	-1.363560
H	-2.745824	-0.463235	-2.283086
H	-5.169925	-0.610909	0.533053
H	-6.136373	0.258996	-0.655871
H	-4.999436	-0.977877	-1.186940
H	-0.790399	0.741861	-3.182181
H	-1.947715	1.911799	-2.552662
H	-0.498582	1.516282	-1.625485
H	-0.706222	2.362592	1.023635
H	0.798088	2.285112	1.937193
H	0.834177	2.283750	0.176782
H	2.266427	-0.031692	-2.845373
H	1.244566	-1.472378	-3.011103
H	2.928297	-1.646508	-2.485858
H	4.321165	2.495542	-0.178346
H	5.020166	0.968858	0.393217
H	3.790933	1.813272	1.369842

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	1.727736
P2	O6	1.588353
P2	O5	1.581485
P2	O7	1.475256
P2	O3	1.611036
O3	C15	1.379231
O4	C11	1.228078
O5	C17	1.437317
O6	C18	1.434647
N8	C11	1.334998
N8	C9	1.458754
N8	C10	1.459660
C9	H19	1.089253
C9	H20	1.089964
C9	C12	1.518018
C10	H21	1.087929
C10	H22	1.091184
C10	C13	1.516611
C11	C14	1.499597
C12	H24	1.090129
C12	H23	1.089692
C12	H25	1.090636
C13	H26	1.090290
C13	H27	1.090699
C13	H28	1.089486
C14	C15	1.327742
C15	C16	1.486623
C16	H29	1.087202
C16	H30	1.091067
C16	H31	1.090605
C17	H32	1.089141
C17	H33	1.085898
C17	H34	1.090109
C18	H36	1.089272
C18	H35	1.087078
C18	H37	1.090320

Solvation input


CPCM Dielectric	-0.05164640Eh
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	-1625.17345279	Eh
Nuclear Repulsion	1853.54616299	Eh
Electronic Energy	-3478.71961578	Eh
One Electron Energy	-5919.68347203	Eh
Two Electron Energy	2440.96385625	Eh
Potential Energy	-3245.27633394	Eh
Kinetic Energy	1620.10288115	Eh
Virial Ratio	2.00312978
Dispersion correction	-0.021087244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.74050	11.82780	0.08730
y	17.51845	-15.10452	2.41393
z	-18.83777	15.08919	-3.74859
μ [Debye]			11.33498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17345279	Eh
Final Single Point Energy	-1625.19454003
CPCM Dielectric	-0.0516464	Eh
Nuclear Repulsion	1853.54616299	Eh
Dispersion correction	-0.021087244	Eh

Report data

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