Phosphamidon_E_CONF107_water

Title:	Phosphamidon_E_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381112
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_CONF107_water
Cl	-1.808665	-2.234904	1.848725
P	1.801663	0.348765	-0.583844
O	0.510008	-0.578464	-0.857944
O	-1.130276	0.846335	1.993384
O	1.780863	0.503051	0.985321
O	3.075892	-0.571925	-0.811748
O	1.728874	1.561341	-1.423028
N	-2.144587	0.864063	-0.025382
C	-2.466873	2.282807	0.110984
C	-2.651640	0.183541	-1.210604
C	-1.439379	0.281238	0.946229
C	-1.295581	3.200538	-0.198249
C	-2.132464	0.747284	-2.521606
C	-1.011543	-1.147923	0.770475
C	-0.006395	-1.538711	-0.008930
C	0.593262	-2.888588	-0.137258
C	2.296839	1.655566	1.670158
C	3.487226	-0.922741	-2.141933
H	-3.292591	2.491152	-0.568619
H	-2.843270	2.473325	1.116478
H	-2.419570	-0.876265	-1.140762
H	-3.741590	0.258644	-1.194256
H	-1.617101	4.238836	-0.112647
H	-0.468079	3.053438	0.495270
H	-0.923462	3.048651	-1.210617
H	-2.464852	1.772285	-2.686776
H	-1.045659	0.727471	-2.578728
H	-2.522856	0.145137	-3.342425
H	1.626658	-2.886329	0.215272
H	0.046666	-3.633635	0.433521
H	0.602815	-3.197242	-1.183466
H	3.332734	1.479685	1.952828
H	1.692996	1.791101	2.562440
H	2.234603	2.552281	1.056319
H	4.422258	-1.465590	-2.045265
H	3.651050	-0.034584	-2.749870
H	2.749577	-1.564653	-2.622068

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	1.726139
P2	O6	1.588480
P2	O7	1.476438
P2	O5	1.576869
P2	O3	1.613461
O3	C15	1.381872
O4	C11	1.229395
O5	C17	1.436497
O6	C18	1.435848
N8	C9	1.461266
N8	C11	1.334553
N8	C10	1.457726
C9	H20	1.090408
C9	C12	1.519796
C9	H19	1.089531
C10	H22	1.092657
C10	C13	1.518577
C10	H21	1.087163
C11	C14	1.502143
C12	H24	1.089664
C12	H23	1.090305
C12	H25	1.089234
C13	H27	1.088485
C13	H28	1.090289
C13	H26	1.090133
C14	C15	1.330605
C15	C16	1.482641
C16	H29	1.091874
C16	H30	1.086117
C16	H31	1.090830
C17	H34	1.088471
C17	H32	1.088079
C17	H33	1.085893
C18	H35	1.085502
C18	H37	1.089361
C18	H36	1.088691

Solvation input


CPCM Dielectric	-0.04420339Eh
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	-1625.17016546	Eh
Nuclear Repulsion	1892.28296358	Eh
Electronic Energy	-3517.45312903	Eh
One Electron Energy	-5998.56652643	Eh
Two Electron Energy	2481.11339740	Eh
Potential Energy	-3245.26755286	Eh
Kinetic Energy	1620.09738741	Eh
Virial Ratio	2.00313116
Dispersion correction	-0.022000388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05235	0.36342	0.31107
y	12.21344	-13.46365	-1.25021
z	-14.66577	12.86461	-1.80116
μ [Debye]			5.62879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17016546	Eh
Final Single Point Energy	-1625.19216584
CPCM Dielectric	-0.04420339	Eh
Nuclear Repulsion	1892.28296358	Eh
Dispersion correction	-0.022000388	Eh

Report data

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