Phosphamidon_E_CONF95_octanol

Title:	Phosphamidon_E_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381118
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_CONF95_octanol
Cl	-2.219092	-2.406941	1.120884
P	2.209283	-0.161146	-0.788899
O	0.614348	-0.251167	-0.501235
O	-0.940408	0.510683	2.246385
O	2.428155	1.402975	-0.684018
O	2.917946	-0.735963	0.499801
O	2.643556	-0.825809	-2.028509
N	-2.261574	0.999361	0.479363
C	-2.497353	2.349900	0.979688
C	-2.909261	0.619857	-0.768515
C	-1.444845	0.199421	1.173818
C	-1.337728	3.302225	0.735932
C	-2.331062	1.299397	-1.996426
C	-1.149781	-1.156115	0.598483
C	-0.088524	-1.388096	-0.170297
C	0.359311	-2.692188	-0.721869
C	2.189720	2.269345	-1.801836
C	2.726504	-0.197696	1.817899
H	-3.394663	2.723833	0.486553
H	-2.726183	2.302586	2.045269
H	-2.856036	-0.459672	-0.890063
H	-3.970091	0.862908	-0.676966
H	-1.122732	3.410719	-0.327053
H	-1.587325	4.289946	1.126028
H	-0.427408	2.971951	1.234893
H	-1.269032	1.082914	-2.111569
H	-2.844687	0.934698	-2.886959
H	-2.460324	2.381580	-1.966734
H	0.463261	-2.638802	-1.805875
H	1.322573	-2.994548	-0.306111
H	-0.353498	-3.478849	-0.490617
H	2.705096	1.916129	-2.694348
H	2.580032	3.245712	-1.527793
H	1.122398	2.355929	-2.006188
H	1.672515	-0.045987	2.048985
H	3.263866	0.743405	1.927697
H	3.136907	-0.925830	2.512617

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	1.726527
P2	O5	1.582839
P2	O3	1.623167
P2	O7	1.472074
P2	O6	1.579039
O3	C15	1.377010
O4	C11	1.225455
O5	C17	1.434212
O6	C18	1.436581
N8	C11	1.337617
N8	C10	1.456270
N8	C9	1.459408
C9	C12	1.520220
C9	H20	1.090901
C9	H19	1.090034
C10	H21	1.087653
C10	H22	1.092161
C10	C13	1.517845
C11	C14	1.501849
C12	H25	1.089369
C12	H24	1.090902
C12	H23	1.089923
C13	H26	1.089968
C13	H28	1.090280
C13	H27	1.090809
C14	C15	1.330828
C15	C16	1.485074
C16	H31	1.086467
C16	H29	1.090287
C16	H30	1.091856
C17	H33	1.086617
C17	H34	1.090153
C17	H32	1.089473
C18	H36	1.089259
C18	H35	1.089637
C18	H37	1.086850

Solvation input


CPCM Dielectric	-0.03308854Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17745869	Eh
Nuclear Repulsion	1862.61241270	Eh
Electronic Energy	-3487.78987139	Eh
One Electron Energy	-5937.90188756	Eh
Two Electron Energy	2450.11201618	Eh
Potential Energy	-3245.26635069	Eh
Kinetic Energy	1620.08889200	Eh
Virial Ratio	2.00314092
Dispersion correction	-0.021117224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.01494	3.69284	-1.32210
y	20.93491	-19.37320	1.56171
z	-7.05354	6.22383	-0.82971
μ [Debye]			5.61231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17745869	Eh
Final Single Point Energy	-1625.19857591
CPCM Dielectric	-0.03308854	Eh
Nuclear Repulsion	1862.6124127	Eh
Dispersion correction	-0.021117224	Eh

Report data

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