Phosphamidon_Z_CONF3_water

Title:	Phosphamidon_Z_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395847
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_CONF3_water
Cl	-0.281487	-1.376680	1.528654
P	2.294213	-0.230602	-0.510193
O	1.544727	0.706671	0.580851
O	-2.702429	0.966791	1.825970
O	3.584046	0.614632	-0.875776
O	2.892530	-1.445806	0.294850
O	1.408871	-0.648218	-1.615189
N	-2.871432	0.003311	-0.218001
C	-4.319242	0.180117	-0.261456
C	-2.264185	-0.673357	-1.359895
C	-2.191590	0.418469	0.853239
C	-5.067311	-0.977053	0.376279
C	-1.930494	0.263423	-2.504673
C	-0.714359	0.155262	0.853879
C	0.209766	1.024424	0.462586
C	-0.046913	2.381550	-0.082458
C	3.470256	1.862295	-1.580378
C	3.651108	-1.297236	1.505845
H	-4.584177	1.120751	0.218922
H	-4.603255	0.278481	-1.309464
H	-1.374168	-1.215467	-1.047498
H	-2.970810	-1.434498	-1.693644
H	-4.831051	-1.071691	1.436177
H	-6.142098	-0.819389	0.285140
H	-4.827559	-1.922054	-0.113356
H	-1.178730	0.996849	-2.216426
H	-1.536441	-0.308154	-3.345096
H	-2.813207	0.801233	-2.852910
H	0.351528	2.466997	-1.095454
H	-1.105709	2.626295	-0.111320
H	0.455607	3.129709	0.533368
H	4.479889	2.162986	-1.845563
H	3.024581	2.627066	-0.944715
H	2.881893	1.750136	-2.490782
H	4.578946	-0.757014	1.322667
H	3.884286	-2.301768	1.847428
H	3.070930	-0.785346	2.272469

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	1.729030
P2	O3	1.621908
P2	O6	1.575690
P2	O7	1.476228
P2	O5	1.584847
O3	C15	1.377343
O4	C11	1.227933
O5	C17	1.437385
O6	C18	1.436671
N8	C9	1.459213
N8	C10	1.459641
N8	C11	1.334952
C9	H20	1.090257
C9	H19	1.088920
C9	C12	1.518340
C10	H22	1.090891
C10	H21	1.087936
C10	C13	1.516385
C11	C14	1.500497
C12	H23	1.090027
C12	H24	1.090106
C12	H25	1.090986
C13	H26	1.089105
C13	H28	1.090730
C13	H27	1.090087
C14	C15	1.327614
C15	C16	1.484839
C16	H31	1.091563
C16	H29	1.091887
C16	H30	1.087098
C17	H33	1.089756
C17	H32	1.086323
C17	H34	1.089764
C18	H35	1.089164
C18	H36	1.086340
C18	H37	1.089197

Solvation input


CPCM Dielectric	-0.04641916Eh
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	-1625.17418555	Eh
Nuclear Repulsion	1852.56914479	Eh
Electronic Energy	-3477.74333034	Eh
One Electron Energy	-5918.61397193	Eh
Two Electron Energy	2440.87064159	Eh
Potential Energy	-3245.27363968	Eh
Kinetic Energy	1620.09945413	Eh
Virial Ratio	2.00313236
Dispersion correction	-0.020568127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.25074	15.25027	0.99952
y	9.22503	-7.98902	1.23600
z	-12.40019	11.12523	-1.27495
μ [Debye]			5.17945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17418555	Eh
Final Single Point Energy	-1625.19475368
CPCM Dielectric	-0.04641916	Eh
Nuclear Repulsion	1852.56914479	Eh
Dispersion correction	-0.020568127	Eh

Report data

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