Phosphamidon_E_CONF116_water

Title:	Phosphamidon_E_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381108
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_CONF116_water
Cl	-2.487661	-2.344039	0.962471
P	1.943269	-0.066759	-0.926558
O	0.788252	-0.372054	0.151828
O	-1.179509	0.556889	2.308924
O	2.267698	1.449344	-0.620322
O	3.127351	-0.948887	-0.340913
O	1.606269	-0.281929	-2.346640
N	-2.396875	0.994175	0.452189
C	-2.707269	2.341418	0.923200
C	-2.842924	0.620280	-0.885451
C	-1.612477	0.221673	1.209630
C	-1.578873	3.344590	0.746873
C	-1.983516	1.169071	-2.008387
C	-1.275778	-1.144922	0.686539
C	-0.079617	-1.440914	0.184187
C	0.416187	-2.763284	-0.269339
C	2.563596	1.933049	0.699487
C	4.367399	-1.045741	-1.061114
H	-3.587845	2.674943	0.375079
H	-2.998943	2.287841	1.972482
H	-2.896372	-0.463313	-0.962845
H	-3.867863	0.977166	-0.993621
H	-0.668125	3.033674	1.258328
H	-1.340693	3.505675	-0.303743
H	-1.881273	4.303809	1.168253
H	-1.982213	2.258223	-2.029872
H	-0.952716	0.825843	-1.929117
H	-2.376526	0.821999	-2.964239
H	0.696286	-2.738829	-1.323788
H	1.293510	-3.063958	0.304994
H	-0.342658	-3.531028	-0.150912
H	3.300824	1.307759	1.202042
H	1.655543	1.985052	1.299652
H	2.970800	2.932916	0.579666
H	4.215531	-1.494397	-2.041882
H	5.018787	-1.684595	-0.471860
H	4.833958	-0.067117	-1.173283

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	1.727044
P2	O3	1.609405
P2	O5	1.580381
P2	O7	1.475297
P2	O6	1.588452
O3	C15	1.377209
O4	C11	1.228120
O5	C17	1.436462
O6	C18	1.437285
N8	C9	1.460568
N8	C10	1.458780
N8	C11	1.336322
C9	C12	1.520106
C9	H20	1.090384
C9	H19	1.089536
C10	H22	1.090673
C10	H21	1.087667
C10	C13	1.516819
C11	C14	1.501523
C12	H23	1.089824
C12	H25	1.090462
C12	H24	1.089253
C13	H26	1.089365
C13	H28	1.090215
C13	H27	1.089329
C14	C15	1.330703
C15	C16	1.483297
C16	H30	1.090852
C16	H31	1.085957
C16	H29	1.091291
C17	H34	1.086235
C17	H32	1.089520
C17	H33	1.089708
C18	H36	1.086122
C18	H35	1.089157
C18	H37	1.089938

Solvation input


CPCM Dielectric	-0.04378832Eh
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	-1625.17154342	Eh
Nuclear Repulsion	1852.41422361	Eh
Electronic Energy	-3477.58576703	Eh
One Electron Energy	-5918.16480760	Eh
Two Electron Energy	2440.57904057	Eh
Potential Energy	-3245.26943770	Eh
Kinetic Energy	1620.09789427	Eh
Virial Ratio	2.00313169
Dispersion correction	-0.020622128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.31506	-2.43592	0.87914
y	16.85621	-16.47770	0.37851
z	-5.99814	5.40846	-0.58969
μ [Debye]			2.85756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17154342	Eh
Final Single Point Energy	-1625.19216555
CPCM Dielectric	-0.04378832	Eh
Nuclear Repulsion	1852.41422361	Eh
Dispersion correction	-0.020622128	Eh

Report data

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