Phosphamidon_E_CONF65_water

Title:	Phosphamidon_E_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381095
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_CONF65_water
Cl	-2.151206	-2.207196	1.125644
P	2.200098	-0.231459	-0.455222
O	0.711774	-0.551692	-1.004094
O	-0.905462	0.561034	2.018637
O	2.715632	0.771671	-1.558418
O	1.924884	0.639611	0.841599
O	3.070003	-1.408884	-0.276816
N	-1.763244	1.192922	0.023719
C	-1.962173	2.563886	0.485976
C	-2.253352	0.884833	-1.315844
C	-1.226381	0.303691	0.860730
C	-0.730228	3.430182	0.295907
C	-3.731734	0.542399	-1.330965
C	-1.050572	-1.106684	0.376879
C	-0.084113	-1.530505	-0.432302
C	0.196942	-2.920457	-0.870842
C	2.090771	2.037900	-1.822826
C	2.510294	0.327376	2.114730
H	-2.798372	2.977700	-0.076993
H	-2.269194	2.555468	1.530908
H	-2.058840	1.758469	-1.939025
H	-1.681287	0.071859	-1.753084
H	-0.440734	3.480517	-0.754390
H	-0.938464	4.445988	0.632638
H	0.118405	3.055794	0.867941
H	-4.337748	1.349048	-0.916978
H	-4.061552	0.370060	-2.355520
H	-3.931990	-0.363008	-0.757144
H	0.361921	-2.943268	-1.948404
H	1.096385	-3.309690	-0.391619
H	-0.623225	-3.593182	-0.637310
H	2.208542	2.712031	-0.976187
H	1.033540	1.917925	-2.057895
H	2.600246	2.457176	-2.685839
H	3.592917	0.235298	2.043373
H	2.089712	-0.590984	2.520987
H	2.268734	1.155779	2.774496

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	1.727186
P2	O3	1.618307
P2	O7	1.474752
P2	O6	1.586269
P2	O5	1.577684
O3	C15	1.385084
O4	C11	1.228806
O5	C17	1.436558
O6	C18	1.435639
N8	C10	1.459299
N8	C9	1.460410
N8	C11	1.333994
C9	C12	1.517987
C9	H20	1.089135
C9	H19	1.089681
C10	H21	1.090610
C10	C13	1.517598
C10	H22	1.085985
C11	C14	1.501392
C12	H23	1.090626
C12	H24	1.090235
C12	H25	1.089756
C13	H27	1.090043
C13	H28	1.090475
C13	H26	1.090560
C14	C15	1.329827
C15	C16	1.484344
C16	H29	1.090357
C16	H30	1.090942
C16	H31	1.086172
C17	H32	1.088632
C17	H34	1.086346
C17	H33	1.089674
C18	H37	1.086229
C18	H36	1.088724
C18	H35	1.088872

Solvation input


CPCM Dielectric	-0.04493543Eh
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	-1625.17130226	Eh
Nuclear Repulsion	1886.63349362	Eh
Electronic Energy	-3511.80479588	Eh
One Electron Energy	-5986.33306097	Eh
Two Electron Energy	2474.52826509	Eh
Potential Energy	-3245.27579963	Eh
Kinetic Energy	1620.10449737	Eh
Virial Ratio	2.00312746
Dispersion correction	-0.021940838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.51090	5.08344	-1.42745
y	19.62331	-17.55952	2.06379
z	-7.55096	5.62247	-1.92849
μ [Debye]			8.04426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17130226	Eh
Final Single Point Energy	-1625.1932431
CPCM Dielectric	-0.04493543	Eh
Nuclear Repulsion	1886.63349362	Eh
Dispersion correction	-0.021940838	Eh

Report data

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