Phosphamidon_Z_CONF125_water

Title:	Phosphamidon_Z_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395892
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_CONF125_water
Cl	-0.326362	2.199121	0.523780
P	2.590035	-0.834679	0.165864
O	1.432992	-0.042804	0.985031
O	-2.856201	0.370866	1.882612
O	2.070055	-0.936623	-1.321558
O	3.721342	0.269002	0.119163
O	2.945232	-2.153179	0.723767
N	-2.878090	0.111834	-0.368273
C	-4.319170	-0.115235	-0.400874
C	-2.191799	0.126809	-1.657377
C	-2.274048	0.332257	0.801597
C	-5.118758	1.173749	-0.463111
C	-1.781201	-1.250785	-2.142367
C	-0.790237	0.549802	0.754477
C	0.108630	-0.406845	0.965459
C	-0.223957	-1.829819	1.247311
C	1.802773	0.207106	-2.150691
C	4.603119	0.485220	1.234595
H	-4.529079	-0.728426	-1.277590
H	-4.611067	-0.707559	0.465652
H	-2.873095	0.589436	-2.375273
H	-1.324519	0.784052	-1.611692
H	-4.857220	1.761066	-1.344810
H	-6.183462	0.945944	-0.520093
H	-4.954160	1.790756	0.420516
H	-1.026399	-1.697559	-1.494430
H	-2.634672	-1.929258	-2.191721
H	-1.360531	-1.174748	-3.145294
H	0.258692	-2.147074	2.172207
H	-1.294266	-1.976770	1.365564
H	0.110763	-2.494006	0.449495
H	1.298800	1.003245	-1.603538
H	1.157781	-0.134904	-2.955030
H	2.731959	0.588931	-2.570464
H	5.047645	-0.450305	1.573685
H	4.069697	0.959421	2.058366
H	5.388484	1.149935	0.884520

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	1.728772
P2	O3	1.623838
P2	O7	1.475081
P2	O5	1.578986
P2	O6	1.581186
O3	C15	1.373624
O4	C11	1.228408
O5	C17	1.437712
O6	C18	1.438217
N8	C10	1.460482
N8	C9	1.459224
N8	C11	1.334934
C9	H19	1.090273
C9	H20	1.089458
C9	C12	1.518122
C10	H21	1.092503
C10	H22	1.089142
C10	C13	1.517093
C11	C14	1.500414
C12	H25	1.090223
C12	H23	1.091209
C12	H24	1.090292
C13	H28	1.090233
C13	H27	1.091409
C13	H26	1.090484
C14	C15	1.329530
C15	C16	1.488257
C16	H29	1.090428
C16	H31	1.090730
C16	H30	1.086803
C17	H34	1.088754
C17	H32	1.089588
C17	H33	1.086254
C18	H37	1.086829
C18	H36	1.089956
C18	H35	1.089859

Solvation input


CPCM Dielectric	-0.04747454Eh
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	-1625.17330337	Eh
Nuclear Repulsion	1837.66041430	Eh
Electronic Energy	-3462.83371766	Eh
One Electron Energy	-5887.50792181	Eh
Two Electron Energy	2424.67420414	Eh
Potential Energy	-3245.24944915	Eh
Kinetic Energy	1620.07614579	Eh
Virial Ratio	2.00314625
Dispersion correction	-0.021001911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.78717	16.62383	-0.16334
y	-5.93137	6.73193	0.80056
z	-13.00883	10.16460	-2.84424
μ [Debye]			7.52185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17330337	Eh
Final Single Point Energy	-1625.19430528
CPCM Dielectric	-0.04747454	Eh
Nuclear Repulsion	1837.6604143	Eh
Dispersion correction	-0.021001911	Eh

Report data

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