Phosphamidon_E_CONF126_octanol

Title:	Phosphamidon_E_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381138
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_CONF126_octanol
Cl	-2.109522	-2.142941	1.198016
P	2.226740	-0.273819	-0.891518
O	0.613004	-0.312934	-0.948099
O	-0.469872	0.754675	1.904350
O	2.520694	1.267659	-1.076256
O	2.470145	-0.666134	0.630210
O	2.941253	-1.081777	-1.893688
N	-2.065063	1.189232	0.358183
C	-2.242242	2.556027	0.832236
C	-2.937850	0.757325	-0.725171
C	-1.171052	0.400941	0.965328
C	-3.214479	2.647510	1.995752
C	-2.450475	1.190357	-2.095688
C	-1.049058	-1.004650	0.449201
C	-0.131455	-1.360521	-0.442616
C	0.145176	-2.712105	-0.990151
C	1.958849	2.290808	-0.246689
C	3.750285	-1.160563	1.047350
H	-1.274028	2.973477	1.107177
H	-2.606978	3.148643	-0.007319
H	-3.058588	-0.323840	-0.699710
H	-3.929790	1.170690	-0.530775
H	-3.352350	3.689321	2.287455
H	-4.193380	2.246046	1.729025
H	-2.848673	2.102672	2.865954
H	-2.300840	2.269530	-2.150550
H	-1.511622	0.703795	-2.358091
H	-3.188550	0.922752	-2.852492
H	-0.646605	-3.413194	-0.739685
H	0.230783	-2.669324	-2.076438
H	1.080091	-3.119426	-0.598327
H	2.536890	3.192871	-0.432930
H	2.028809	2.042154	0.811791
H	0.918791	2.475723	-0.514843
H	4.533847	-0.420100	0.884327
H	4.005517	-2.081910	0.524420
H	3.672109	-1.365297	2.111948

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	1.726561
P2	O5	1.580092
P2	O3	1.615201
P2	O7	1.472301
P2	O6	1.590224
O3	C15	1.381004
O4	C11	1.224150
O5	C17	1.432021
O6	C18	1.434303
N8	C11	1.337641
N8	C10	1.456694
N8	C9	1.457480
C9	H19	1.089631
C9	H20	1.090449
C9	C12	1.519007
C10	C13	1.517685
C10	H22	1.092065
C10	H21	1.088184
C11	C14	1.502317
C12	H24	1.091130
C12	H25	1.089915
C12	H23	1.090628
C13	H26	1.090878
C13	H27	1.089515
C13	H28	1.090468
C14	C15	1.328148
C15	C16	1.484284
C16	H29	1.086819
C16	H31	1.092475
C16	H30	1.090494
C17	H32	1.087444
C17	H33	1.089543
C17	H34	1.089872
C18	H35	1.090335
C18	H36	1.089715
C18	H37	1.086921

Solvation input


CPCM Dielectric	-0.03655305Eh
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	-1625.17948071	Eh
Nuclear Repulsion	1859.06815635	Eh
Electronic Energy	-3484.24763706	Eh
One Electron Energy	-5931.22258737	Eh
Two Electron Energy	2446.97495031	Eh
Potential Energy	-3245.28436483	Eh
Kinetic Energy	1620.10488412	Eh
Virial Ratio	2.00313226
Dispersion correction	-0.020773313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.14785	6.72745	-1.42039
y	16.43326	-15.42165	1.01161
z	-1.77356	1.74600	-0.02755
μ [Debye]			4.43296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17948071	Eh
Final Single Point Energy	-1625.20025402
CPCM Dielectric	-0.03655305	Eh
Nuclear Repulsion	1859.06815635	Eh
Dispersion correction	-0.020773313	Eh

Report data

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