Phosphamidon_Z_CONF65_water

Title:	Phosphamidon_Z_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395842
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_CONF65_water
Cl	-0.630359	-1.864739	1.247748
P	2.565400	-0.122104	0.223623
O	1.446651	0.177621	1.340937
O	-2.934331	0.543074	1.787904
O	1.813637	-0.770959	-1.013371
O	2.894237	1.341253	-0.292342
O	3.677475	-0.894625	0.807441
N	-2.708888	0.266970	-0.451111
C	-4.087242	0.665616	-0.713437
C	-1.919677	-0.152347	-1.605864
C	-2.257801	0.253018	0.804934
C	-5.064277	-0.489704	-0.597898
C	-1.233810	0.994015	-2.323173
C	-0.829928	-0.167713	0.993111
C	0.190243	0.679295	1.069290
C	0.082414	2.160121	0.981155
C	1.886677	-2.163785	-1.354228
C	3.863515	1.528117	-1.337627
H	-4.364396	1.473419	-0.037263
H	-4.116699	1.083932	-1.719665
H	-1.187112	-0.900368	-1.308849
H	-2.601304	-0.664498	-2.286476
H	-4.803935	-1.298779	-1.281343
H	-5.089577	-0.892445	0.414424
H	-6.069628	-0.151379	-0.849236
H	-1.950661	1.746131	-2.654162
H	-0.496758	1.482514	-1.687125
H	-0.716939	0.616421	-3.205126
H	0.524010	2.611242	1.871345
H	0.611421	2.553911	0.113711
H	-0.950883	2.491105	0.919567
H	2.825584	-2.609683	-1.030078
H	1.817166	-2.228119	-2.436767
H	1.055425	-2.703173	-0.906036
H	4.022649	2.598743	-1.427393
H	3.492245	1.139189	-2.285207
H	4.808949	1.046883	-1.088910

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	1.727589
P2	O7	1.474565
P2	O3	1.609293
P2	O5	1.586290
P2	O6	1.586117
O3	C15	1.379866
O4	C11	1.228029
O5	C17	1.435786
O6	C18	1.437720
N8	C9	1.458627
N8	C11	1.334662
N8	C10	1.460183
C9	H19	1.089299
C9	H20	1.090115
C9	C12	1.517469
C10	H21	1.088304
C10	H22	1.090938
C10	C13	1.516276
C11	C14	1.500415
C12	H25	1.090122
C12	H24	1.089787
C12	H23	1.090632
C13	H28	1.089759
C13	H26	1.090462
C13	H27	1.089236
C14	C15	1.328147
C15	C16	1.487360
C16	H29	1.091309
C16	H30	1.089669
C16	H31	1.086759
C17	H34	1.087564
C17	H32	1.088781
C17	H33	1.086674
C18	H37	1.089629
C18	H35	1.086104
C18	H36	1.089502

Solvation input


CPCM Dielectric	-0.04830031Eh
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	-1625.17217436	Eh
Nuclear Repulsion	1856.24352850	Eh
Electronic Energy	-3481.41570286	Eh
One Electron Energy	-5924.90481931	Eh
Two Electron Energy	2443.48911645	Eh
Potential Energy	-3245.27502201	Eh
Kinetic Energy	1620.10284765	Eh
Virial Ratio	2.00312902
Dispersion correction	-0.020951676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.92676	13.54249	-0.38427
y	10.21811	-9.33643	0.88168
z	-22.31145	17.94086	-4.37059
μ [Debye]			11.37496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17217436	Eh
Final Single Point Energy	-1625.19312604
CPCM Dielectric	-0.04830031	Eh
Nuclear Repulsion	1856.2435285	Eh
Dispersion correction	-0.020951676	Eh

Report data

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