Phosphamidon_E_CONF95_water

Title:	Phosphamidon_E_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381083
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_CONF95_water
Cl	-2.251064	-2.421027	1.120949
P	2.184368	-0.154626	-0.788689
O	0.600953	-0.271378	-0.469600
O	-1.002609	0.475503	2.277915
O	2.373569	1.412223	-0.703387
O	2.939821	-0.705712	0.482790
O	2.606908	-0.822268	-2.034074
N	-2.254838	0.992052	0.467686
C	-2.470737	2.353718	0.951053
C	-2.851494	0.635487	-0.814239
C	-1.473049	0.179189	1.181412
C	-1.273847	3.269875	0.755817
C	-2.227353	1.334520	-2.007436
C	-1.171789	-1.175418	0.610627
C	-0.101950	-1.410388	-0.144463
C	0.356222	-2.713729	-0.686186
C	2.012839	2.277370	-1.792414
C	2.750149	-0.182290	1.809088
H	-3.332879	2.749286	0.415234
H	-2.752267	2.319470	2.004221
H	-2.797579	-0.442186	-0.949834
H	-3.913470	0.882072	-0.758802
H	-1.001207	3.357209	-0.295782
H	-1.517749	4.267948	1.120862
H	-0.399045	2.923159	1.304136
H	-1.167665	1.101404	-2.103615
H	-2.727198	1.001420	-2.916912
H	-2.338060	2.417285	-1.952583
H	0.452142	-2.668022	-1.771018
H	1.325378	-2.999394	-0.273110
H	-0.346662	-3.505005	-0.442704
H	2.480637	1.954164	-2.721199
H	2.376036	3.267673	-1.534053
H	0.930936	2.312423	-1.918100
H	1.694966	-0.067341	2.053104
H	3.257965	0.774626	1.915742
H	3.193389	-0.902192	2.491030

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	1.725342
P2	O5	1.580534
P2	O3	1.619460
P2	O7	1.474880
P2	O6	1.578310
O3	C15	1.377364
O4	C11	1.229404
O5	C17	1.436866
O6	C18	1.438406
N8	C11	1.334670
N8	C10	1.458242
N8	C9	1.460955
C9	C12	1.519871
C9	H20	1.090686
C9	H19	1.089433
C10	H21	1.087507
C10	H22	1.091637
C10	C13	1.517207
C11	C14	1.500504
C12	H25	1.089102
C12	H24	1.090365
C12	H23	1.089872
C13	H26	1.089281
C13	H28	1.089791
C13	H27	1.089930
C14	C15	1.330386
C15	C16	1.483942
C16	H31	1.086024
C16	H29	1.090023
C16	H30	1.091558
C17	H33	1.085985
C17	H34	1.089743
C17	H32	1.089008
C18	H36	1.088550
C18	H35	1.089114
C18	H37	1.086170

Solvation input


CPCM Dielectric	-0.04273838Eh
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	-1625.17152747	Eh
Nuclear Repulsion	1866.25000469	Eh
Electronic Energy	-3491.42153216	Eh
One Electron Energy	-5945.13727334	Eh
Two Electron Energy	2453.71574119	Eh
Potential Energy	-3245.26468624	Eh
Kinetic Energy	1620.09315877	Eh
Virial Ratio	2.00313462
Dispersion correction	-0.021483743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.61171	3.20483	-1.40687
y	21.06058	-19.39056	1.67002
z	-7.09577	6.15560	-0.94017
μ [Debye]			6.04296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17152747	Eh
Final Single Point Energy	-1625.19301121
CPCM Dielectric	-0.04273838	Eh
Nuclear Repulsion	1866.25000469	Eh
Dispersion correction	-0.021483743	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License