Phosphamidon_E_CONF125_water

Title:	Phosphamidon_E_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381102
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_CONF125_water
Cl	-2.152908	-2.172318	1.139065
P	2.210968	-0.332378	-0.872439
O	0.603522	-0.385527	-1.004162
O	-0.416717	0.667787	1.869195
O	2.517709	1.186994	-1.171855
O	2.377449	-0.600540	0.683057
O	2.976719	-1.218965	-1.769540
N	-2.048642	1.160961	0.379966
C	-2.163873	2.533088	0.862697
C	-2.944938	0.774025	-0.703710
C	-1.153022	0.347146	0.939434
C	-3.104755	2.658856	2.047479
C	-2.453132	1.200463	-2.073331
C	-1.069618	-1.051156	0.399057
C	-0.163140	-1.421331	-0.498276
C	0.088378	-2.774881	-1.050762
C	1.880688	2.277034	-0.483392
C	3.668730	-0.911614	1.230671
H	-1.173658	2.913276	1.111766
H	-2.526052	3.139560	0.032816
H	-3.111633	-0.300989	-0.683118
H	-3.915074	1.228596	-0.495441
H	-3.200435	3.705596	2.336565
H	-4.101297	2.289900	1.801234
H	-2.739321	2.104089	2.911348
H	-1.518156	0.706614	-2.334601
H	-3.194394	0.935580	-2.827051
H	-2.297273	2.278349	-2.128212
H	0.183633	-2.728833	-2.135618
H	1.011875	-3.200205	-0.652113
H	-0.719549	-3.459785	-0.808551
H	1.785734	2.083742	0.583798
H	0.901342	2.473583	-0.915459
H	2.515782	3.146461	-0.627916
H	4.057558	-1.836777	0.809371
H	3.528752	-1.034570	2.299908
H	4.376443	-0.102513	1.054346

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	1.725727
P2	O3	1.613710
P2	O5	1.578680
P2	O7	1.475534
P2	O6	1.587197
O3	C15	1.384406
O4	C11	1.228581
O5	C17	1.438042
O6	C18	1.436682
N8	C11	1.333205
N8	C10	1.458568
N8	C9	1.459123
C9	H19	1.089543
C9	H20	1.089809
C9	C12	1.518152
C10	H22	1.091409
C10	H21	1.088056
C10	C13	1.516438
C11	C14	1.501403
C12	H24	1.090808
C12	H25	1.089761
C12	H23	1.090133
C13	H26	1.089187
C13	H27	1.089829
C13	H28	1.090478
C14	C15	1.328133
C15	C16	1.483442
C16	H31	1.086511
C16	H30	1.092094
C16	H29	1.090003
C17	H32	1.088702
C17	H34	1.086340
C17	H33	1.088316
C18	H35	1.088397
C18	H36	1.085348
C18	H37	1.089308

Solvation input


CPCM Dielectric	-0.04669834Eh
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	-1625.17349039	Eh
Nuclear Repulsion	1862.17207608	Eh
Electronic Energy	-3487.34556647	Eh
One Electron Energy	-5937.63758894	Eh
Two Electron Energy	2450.29202248	Eh
Potential Energy	-3245.27978306	Eh
Kinetic Energy	1620.10629268	Eh
Virial Ratio	2.00312769
Dispersion correction	-0.020882316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.12713	6.41891	-1.70822
y	17.64017	-16.22270	1.41747
z	-1.59038	1.44665	-0.14373
μ [Debye]			5.65393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17349039	Eh
Final Single Point Energy	-1625.1943727
CPCM Dielectric	-0.04669834	Eh
Nuclear Repulsion	1862.17207608	Eh
Dispersion correction	-0.020882316	Eh

Report data

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