Phosphamidon_Z_CONF107_water

Title:	Phosphamidon_Z_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395896
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_CONF107_water
Cl	-0.604108	-1.792390	1.323099
P	2.561830	0.167451	-0.601387
O	1.393295	0.091371	0.503927
O	-2.627422	1.072064	1.677883
O	3.184543	1.591462	-0.266598
O	3.574322	-0.933427	-0.090635
O	2.151422	-0.059881	-1.998693
N	-3.170185	-0.231581	-0.088753
C	-4.557241	0.220114	-0.056725
C	-2.791171	-1.083629	-1.208989
C	-2.309468	0.272152	0.801222
C	-4.758171	1.540517	-0.779865
C	-3.272150	-2.516612	-1.068825
C	-0.886081	-0.194600	0.726189
C	0.123403	0.587079	0.352154
C	-0.020168	1.969715	-0.178948
C	4.250099	2.112091	-1.078483
C	4.061880	-0.993979	1.256866
H	-5.166051	-0.554757	-0.521466
H	-4.890638	0.292452	0.977644
H	-3.207030	-0.640143	-2.116592
H	-1.710340	-1.057181	-1.334513
H	-4.202473	2.348783	-0.305045
H	-4.440179	1.473711	-1.820973
H	-5.814113	1.811022	-0.771410
H	-2.966598	-3.089067	-1.944596
H	-2.848781	-2.997174	-0.187901
H	-4.358605	-2.577760	-1.001403
H	0.342491	2.035178	-1.206283
H	-1.056601	2.295493	-0.184615
H	0.551116	2.673902	0.426786
H	5.142090	1.491550	-0.996945
H	4.470827	3.105987	-0.700512
H	3.948361	2.184343	-2.122550
H	4.410801	-0.022194	1.604494
H	4.896229	-1.689780	1.254698
H	3.287413	-1.366454	1.926102

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	1.728798
P2	O6	1.580487
P2	O3	1.610274
P2	O7	1.473967
P2	O5	1.589862
O3	C15	1.371637
O4	C11	1.228612
O5	C17	1.437227
O6	C18	1.434273
N8	C9	1.459102
N8	C10	1.457589
N8	C11	1.336651
C9	H20	1.089177
C9	C12	1.518805
C9	H19	1.089522
C10	C13	1.518034
C10	H22	1.088417
C10	H21	1.092411
C11	C14	1.499839
C12	H24	1.090636
C12	H25	1.090072
C12	H23	1.089747
C13	H28	1.090261
C13	H27	1.089132
C13	H26	1.089973
C14	C15	1.330407
C15	C16	1.488074
C16	H31	1.090485
C16	H29	1.091432
C16	H30	1.086442
C17	H33	1.086007
C17	H32	1.089664
C17	H34	1.089193
C18	H36	1.086408
C18	H35	1.089476
C18	H37	1.089226

Solvation input


CPCM Dielectric	-0.04500370Eh
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	-1625.17324532	Eh
Nuclear Repulsion	1796.31610840	Eh
Electronic Energy	-3421.48935371	Eh
One Electron Energy	-5805.87215490	Eh
Two Electron Energy	2384.38280118	Eh
Potential Energy	-3245.27366619	Eh
Kinetic Energy	1620.10042088	Eh
Virial Ratio	2.00313118
Dispersion correction	-0.018592493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.18383	15.08709	0.90326
y	7.89003	-7.46189	0.42814
z	-9.72524	9.02454	-0.70069
μ [Debye]			3.10281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17324532	Eh
Final Single Point Energy	-1625.19183781
CPCM Dielectric	-0.0450037	Eh
Nuclear Repulsion	1796.3161084	Eh
Dispersion correction	-0.018592493	Eh

Report data

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