Phosphamidon_Z_CONF65_octanol

Title:	Phosphamidon_Z_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395912
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_octanol
Cl	-0.652065	-1.894004	1.184526
P	2.566512	-0.137053	0.228995
O	1.432876	0.146401	1.336888
O	-2.934250	0.552830	1.758066
O	1.819740	-0.801342	-1.007632
O	2.868231	1.332787	-0.288528
O	3.683593	-0.899698	0.809974
N	-2.719404	0.268865	-0.478661
C	-4.091376	0.690686	-0.731091
C	-1.936278	-0.149817	-1.635040
C	-2.265770	0.246863	0.779842
C	-5.090039	-0.443544	-0.586381
C	-1.254521	1.000923	-2.350974
C	-0.841200	-0.190895	0.964587
C	0.183243	0.649564	1.061412
C	0.075919	2.132515	0.988723
C	1.962737	-2.194643	-1.316729
C	3.861462	1.545042	-1.302427
H	-4.345623	1.512500	-0.062182
H	-4.126384	1.094387	-1.743516
H	-1.199197	-0.893821	-1.339507
H	-2.616631	-0.664133	-2.316194
H	-4.858402	-1.267707	-1.262686
H	-5.108785	-0.832879	0.431428
H	-6.093369	-0.089313	-0.826325
H	-1.972218	1.755196	-2.676764
H	-0.516369	1.487650	-1.714152
H	-0.738098	0.630990	-3.237480
H	0.529799	2.576384	1.876809
H	0.594405	2.535147	0.118796
H	-0.957801	2.465871	0.944487
H	3.003176	-2.446185	-1.516994
H	1.376465	-2.371420	-2.214421
H	1.584354	-2.827197	-0.515654
H	3.978363	2.620578	-1.405530
H	3.541505	1.127237	-2.257237
H	4.818865	1.109506	-1.015912

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	1.727636
P2	O7	1.472085
P2	O3	1.610250
P2	O5	1.590030
P2	O6	1.587228
O3	C15	1.375006
O4	C11	1.223684
O5	C17	1.434321
O6	C18	1.435114
N8	C9	1.457382
N8	C11	1.337945
N8	C10	1.458010
C9	H19	1.089706
C9	H20	1.090507
C9	C12	1.518139
C10	H21	1.088196
C10	H22	1.091500
C10	C13	1.517088
C11	C14	1.501720
C12	H25	1.090745
C12	H24	1.089894
C12	H23	1.091004
C13	H28	1.090613
C13	H26	1.090943
C13	H27	1.089639
C14	C15	1.328620
C15	C16	1.488605
C16	H29	1.091661
C16	H30	1.089823
C16	H31	1.087042
C17	H34	1.088586
C17	H32	1.088987
C17	H33	1.086654
C18	H37	1.090139
C18	H35	1.086772
C18	H36	1.090227

Solvation input


CPCM Dielectric	-0.03825786Eh
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	-1625.17846285	Eh
Nuclear Repulsion	1855.15768014	Eh
Electronic Energy	-3480.33614299	Eh
One Electron Energy	-5922.71457467	Eh
Two Electron Energy	2442.37843167	Eh
Potential Energy	-3245.28773968	Eh
Kinetic Energy	1620.10927683	Eh
Virial Ratio	2.00312892
Dispersion correction	-0.020897734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.73885	13.44586	-0.29298
y	10.52719	-9.66608	0.86111
z	-21.92292	17.88803	-4.03489
μ [Debye]			10.51325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17846285	Eh
Final Single Point Energy	-1625.19936059
CPCM Dielectric	-0.03825786	Eh
Nuclear Repulsion	1855.15768014	Eh
Dispersion correction	-0.020897734	Eh

Report data

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