Phosphamidon_Z_CONF162_water

Title:	Phosphamidon_Z_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395865
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_CONF162_water
Cl	-0.572684	0.107343	2.230230
P	2.796283	0.418315	-0.615604
O	1.388657	0.409587	0.181617
O	-2.742796	1.851049	0.287230
O	3.783663	0.126340	0.584252
O	2.844143	-0.906808	-1.472633
O	3.043893	1.620552	-1.431107
N	-3.069617	-0.365566	-0.035614
C	-4.491727	-0.184639	-0.304562
C	-2.567193	-1.733913	-0.065122
C	-2.315478	0.699797	0.246033
C	-5.325656	-0.172247	0.964128
C	-2.184002	-2.197833	-1.456957
C	-0.872023	0.444944	0.558962
C	0.126329	0.580364	-0.309947
C	-0.060722	0.919010	-1.747358
C	4.012047	1.098655	1.616799
C	2.659919	-2.215791	-0.910256
H	-4.640016	0.733568	-0.871292
H	-4.807205	-1.001571	-0.953711
H	-1.720898	-1.837431	0.611253
H	-3.352579	-2.372622	0.342291
H	-5.199268	-1.096498	1.529457
H	-5.057560	0.663040	1.611014
H	-6.382381	-0.076417	0.713892
H	-1.897100	-3.249173	-1.430575
H	-3.014792	-2.097105	-2.156517
H	-1.339532	-1.629218	-1.846247
H	0.419885	0.185666	-2.396193
H	-1.113592	0.942020	-2.013780
H	0.359606	1.899439	-1.972316
H	4.216865	2.082711	1.196389
H	4.880856	0.762995	2.175529
H	3.153475	1.155954	2.284721
H	3.531117	-2.508306	-0.326580
H	2.544606	-2.897646	-1.747817
H	1.766359	-2.264682	-0.288482

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	1.731102
P2	O7	1.473679
P2	O6	1.578841
P2	O5	1.581083
P2	O3	1.617729
O3	C15	1.365383
O4	C11	1.228690
O5	C17	1.436562
O6	C18	1.436539
N8	C11	1.335309
N8	C9	1.458583
N8	C10	1.457969
C9	H19	1.089163
C9	C12	1.518277
C9	H20	1.090091
C10	H21	1.088308
C10	H22	1.091222
C10	C13	1.516332
C11	C14	1.498812
C12	H24	1.089973
C12	H25	1.090169
C12	H23	1.090784
C13	H26	1.090103
C13	H27	1.090753
C13	H28	1.089954
C14	C15	1.330432
C15	C16	1.488563
C16	H31	1.090194
C16	H29	1.090763
C16	H30	1.086299
C17	H32	1.089523
C17	H33	1.086129
C17	H34	1.089288
C18	H35	1.088682
C18	H36	1.086155
C18	H37	1.089698

Solvation input


CPCM Dielectric	-0.04899078Eh
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	-1625.17339642	Eh
Nuclear Repulsion	1808.13942309	Eh
Electronic Energy	-3433.31281951	Eh
One Electron Energy	-5828.60313811	Eh
Two Electron Energy	2395.29031859	Eh
Potential Energy	-3245.27667940	Eh
Kinetic Energy	1620.10328298	Eh
Virial Ratio	2.00312950
Dispersion correction	-0.019401277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.51123	17.97752	-0.53371
y	-13.10379	9.38051	-3.72328
z	-8.05414	8.26005	0.20591
μ [Debye]			9.57488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17339642	Eh
Final Single Point Energy	-1625.1927977
CPCM Dielectric	-0.04899078	Eh
Nuclear Repulsion	1808.13942309	Eh
Dispersion correction	-0.019401277	Eh

Report data

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