Phosphamidon_Z_CONF66_octanol

Title:	Phosphamidon_Z_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395911
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_CONF66_octanol
Cl	-0.274666	-0.890704	1.675040
P	2.773514	0.168949	-0.374404
O	1.432156	-0.694531	-0.685822
O	-1.945781	1.820677	0.460824
O	2.413047	1.036134	0.905135
O	3.749441	-0.945570	0.160533
O	3.304552	0.902093	-1.535317
N	-3.063453	-0.073061	-0.077288
C	-4.357149	0.596701	-0.021190
C	-3.065922	-1.488557	-0.420863
C	-1.956328	0.626320	0.187064
C	-4.932806	0.630332	1.383796
C	-3.087518	-1.734261	-1.918233
C	-0.653037	-0.117990	0.175595
C	0.216533	-0.071301	-0.827903
C	-0.022098	0.604993	-2.132314
C	1.964398	2.395683	0.827380
C	3.436531	-1.851505	1.226280
H	-4.261208	1.606146	-0.419895
H	-5.031485	0.062583	-0.690989
H	-2.205347	-1.983489	0.025187
H	-3.943104	-1.936754	0.049179
H	-5.043762	-0.375177	1.792363
H	-4.301259	1.205655	2.060842
H	-5.919539	1.094733	1.372687
H	-2.183345	-1.354308	-2.394493
H	-3.146259	-2.804640	-2.118681
H	-3.948026	-1.261026	-2.393475
H	0.234449	-0.062962	-2.955574
H	-1.057913	0.911272	-2.255755
H	0.600964	1.497041	-2.227829
H	2.177531	2.852478	1.790820
H	0.890826	2.435847	0.645063
H	2.488386	2.949197	0.049083
H	3.191177	-1.318919	2.144391
H	4.330056	-2.447387	1.393475
H	2.616223	-2.513155	0.951787

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	1.728753
P2	O7	1.472148
P2	O5	1.587188
P2	O3	1.625368
P2	O6	1.575038
O3	C15	1.373442
O4	C11	1.225375
O5	C17	1.433773
O6	C18	1.433334
N8	C10	1.456598
N8	C11	1.335942
N8	C9	1.457867
C9	H20	1.090248
C9	H19	1.089564
C9	C12	1.518716
C10	H22	1.091452
C10	H21	1.088351
C10	C13	1.517549
C11	C14	1.500899
C12	H24	1.090064
C12	H25	1.090612
C12	H23	1.091003
C13	H26	1.090283
C13	H28	1.091000
C13	H27	1.090569
C14	C15	1.328661
C15	C16	1.488558
C16	H31	1.092282
C16	H29	1.090751
C16	H30	1.087179
C17	H33	1.089683
C17	H32	1.087338
C17	H34	1.089352
C18	H37	1.089051
C18	H36	1.086930
C18	H35	1.089392

Solvation input


CPCM Dielectric	-0.03434396Eh
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	-1625.17816052	Eh
Nuclear Repulsion	1841.32302118	Eh
Electronic Energy	-3466.50118170	Eh
One Electron Energy	-5895.25785841	Eh
Two Electron Energy	2428.75667671	Eh
Potential Energy	-3245.28532696	Eh
Kinetic Energy	1620.10716644	Eh
Virial Ratio	2.00313004
Dispersion correction	-0.020509157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.10368	22.77470	-2.32899
y	-0.28635	-1.43132	-1.71767
z	-5.64796	6.05625	0.40829
μ [Debye]			7.42852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17816052	Eh
Final Single Point Energy	-1625.19866968
CPCM Dielectric	-0.03434396	Eh
Nuclear Repulsion	1841.32302118	Eh
Dispersion correction	-0.020509157	Eh

Report data

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