Phosphamidon_E_CONF131_octanol

Title:	Phosphamidon_E_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381135
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_CONF131_octanol
Cl	-2.299807	-2.350952	0.693239
P	2.258690	-0.124674	-0.829364
O	0.653903	-0.175423	-0.664689
O	-0.875769	0.457632	2.060596
O	2.537676	1.418481	-0.636661
O	2.721459	-0.878332	0.492231
O	2.799282	-0.632609	-2.100606
N	-2.325590	1.031543	0.421770
C	-2.618260	2.313015	1.052959
C	-2.956065	0.782752	-0.867470
C	-1.442565	0.210919	1.003243
C	-1.622195	3.393781	0.669121
C	-4.414354	0.373519	-0.755969
C	-1.169679	-1.099826	0.320792
C	-0.095506	-1.308663	-0.435211
C	0.308862	-2.566495	-1.112749
C	2.344537	2.091814	0.616015
C	4.058969	-1.390840	0.588966
H	-3.622431	2.609367	0.748803
H	-2.649533	2.185859	2.134379
H	-2.869689	1.696118	-1.460278
H	-2.394620	0.022043	-1.406594
H	-1.908017	4.342785	1.124589
H	-0.614696	3.152626	1.007816
H	-1.591320	3.541430	-0.411409
H	-4.829318	0.221561	-1.752896
H	-4.526714	-0.556998	-0.200334
H	-5.018399	1.137006	-0.264152
H	1.255980	-2.948702	-0.727396
H	-0.434312	-3.346110	-0.971057
H	0.425139	-2.402418	-2.184967
H	3.212885	1.947302	1.257711
H	1.450715	1.751398	1.137892
H	2.241148	3.149784	0.389533
H	4.802096	-0.613379	0.410594
H	4.215116	-2.208108	-0.113864
H	4.175199	-1.763448	1.602787

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	1.726622
P2	O7	1.471834
P2	O5	1.579967
P2	O3	1.614012
P2	O6	1.590210
O3	C15	1.377863
O4	C11	1.224794
O5	C17	1.435227
O6	C18	1.435603
N8	C9	1.458158
N8	C11	1.338383
N8	C10	1.456549
C9	H19	1.090273
C9	H20	1.089319
C9	C12	1.519056
C10	H22	1.088372
C10	C13	1.518720
C10	H21	1.092300
C11	C14	1.502750
C12	H24	1.089919
C12	H25	1.091008
C12	H23	1.090758
C13	H27	1.089595
C13	H26	1.090481
C13	H28	1.090718
C14	C15	1.330038
C15	C16	1.484827
C16	H31	1.090914
C16	H30	1.086363
C16	H29	1.091610
C17	H32	1.089351
C17	H33	1.089567
C17	H34	1.086869
C18	H37	1.086361
C18	H36	1.089164
C18	H35	1.090183

Solvation input


CPCM Dielectric	-0.03595438Eh
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	-1625.17839699	Eh
Nuclear Repulsion	1838.09436755	Eh
Electronic Energy	-3463.27276454	Eh
One Electron Energy	-5889.21714145	Eh
Two Electron Energy	2425.94437691	Eh
Potential Energy	-3245.27647850	Eh
Kinetic Energy	1620.09808151	Eh
Virial Ratio	2.00313581
Dispersion correction	-0.020013215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98514	5.36056	-0.62458
y	15.71572	-15.03964	0.67608
z	-0.13382	0.19742	0.06360
μ [Debye]			2.34512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17839699	Eh
Final Single Point Energy	-1625.19841021
CPCM Dielectric	-0.03595438	Eh
Nuclear Repulsion	1838.09436755	Eh
Dispersion correction	-0.020013215	Eh

Report data

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