Phosphamidon_Z_CONF137_octanol

Title:	Phosphamidon_Z_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395960
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_CONF137_octanol
Cl	-0.516699	-0.409920	1.971209
P	2.684310	0.317587	-0.188374
O	1.326486	-0.549756	-0.267755
O	-2.287062	1.901246	0.216522
O	2.419382	1.177443	1.114609
O	3.712679	-0.786622	0.300137
O	3.049803	1.054711	-1.413454
N	-3.198368	-0.140116	-0.134189
C	-4.532354	0.418987	-0.315873
C	-3.077333	-1.589549	-0.211867
C	-2.178998	0.685238	0.127272
C	-5.267596	0.616667	0.998109
C	-2.949937	-2.102190	-1.634340
C	-0.828560	0.062883	0.338447
C	0.107625	-0.009479	-0.601563
C	-0.076591	0.401298	-2.020469
C	3.313142	2.241053	1.471939
C	4.331439	-1.662767	-0.653480
H	-4.459304	1.360600	-0.859176
H	-5.088778	-0.265141	-0.956939
H	-2.230255	-1.926249	0.382766
H	-3.962926	-2.015356	0.263885
H	-5.351340	-0.318671	1.553400
H	-4.763699	1.345826	1.632349
H	-6.277973	0.981610	0.809722
H	-3.788197	-1.783462	-2.255768
H	-2.028380	-1.753397	-2.100281
H	-2.935050	-3.192590	-1.636303
H	0.479891	1.312822	-2.243140
H	0.286679	-0.379031	-2.690109
H	-1.120940	0.588517	-2.257654
H	4.329053	1.872871	1.618280
H	2.948208	2.650007	2.410116
H	3.314272	3.025337	0.715763
H	4.948999	-2.354144	-0.086597
H	4.961592	-1.107783	-1.347524
H	3.588055	-2.232211	-1.212506

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	1.728211
P2	O5	1.583447
P2	O7	1.475723
P2	O6	1.586021
P2	O3	1.613156
O3	C15	1.374390
O4	C11	1.224058
O5	C17	1.434489
O6	C18	1.435228
N8	C11	1.337418
N8	C9	1.457780
N8	C10	1.456551
C9	H19	1.089564
C9	C12	1.518620
C9	H20	1.090231
C10	H21	1.088346
C10	H22	1.091754
C10	C13	1.517386
C11	C14	1.501867
C12	H24	1.089883
C12	H25	1.090658
C12	H23	1.090971
C13	H28	1.090503
C13	H26	1.091073
C13	H27	1.089966
C14	C15	1.328645
C15	C16	1.488613
C16	H29	1.090931
C16	H30	1.090549
C16	H31	1.087186
C17	H32	1.090435
C17	H33	1.086552
C17	H34	1.089452
C18	H36	1.089402
C18	H37	1.090594
C18	H35	1.086618

Solvation input


CPCM Dielectric	-0.03621671Eh
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	-1625.17878802	Eh
Nuclear Repulsion	1805.42495694	Eh
Electronic Energy	-3430.60374496	Eh
One Electron Energy	-5824.36423565	Eh
Two Electron Energy	2393.76049069	Eh
Potential Energy	-3245.29066783	Eh
Kinetic Energy	1620.11187981	Eh
Virial Ratio	2.00312751
Dispersion correction	-0.018401072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.70318	17.29731	-0.40587
y	-4.80609	2.60413	-2.20196
z	-11.43038	10.92257	-0.50781
μ [Debye]			5.83576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17878802	Eh
Final Single Point Energy	-1625.19718909
CPCM Dielectric	-0.03621671	Eh
Nuclear Repulsion	1805.42495694	Eh
Dispersion correction	-0.018401072	Eh

Report data

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