Phosphamidon_E_CONF88_octanol

Title:	Phosphamidon_E_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381121
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_CONF88_octanol
Cl	-2.503461	-1.955447	-1.250562
P	2.227496	-0.196979	-0.146820
O	0.722223	-0.450293	0.382772
O	-1.158099	1.181429	-1.625035
O	2.479814	1.309445	0.279197
O	3.033851	-1.020188	0.941891
O	2.453199	-0.526363	-1.566204
N	-2.240801	1.059843	0.360024
C	-2.477030	2.497727	0.391323
C	-2.700211	0.302703	1.516530
C	-1.554659	0.536128	-0.662832
C	-1.336132	3.252288	1.053020
C	-4.192733	0.024175	1.489866
C	-1.267827	-0.938186	-0.608536
C	-0.108633	-1.409361	-0.162125
C	0.350343	-2.818064	-0.091987
C	2.329397	2.370258	-0.675975
C	4.466308	-1.067109	0.914155
H	-2.641838	2.860823	-0.621730
H	-3.405090	2.671144	0.936797
H	-2.147629	-0.631778	1.586486
H	-2.441604	0.871794	2.412157
H	-1.558892	4.319380	1.081195
H	-1.181053	2.919697	2.080363
H	-0.399986	3.120308	0.509961
H	-4.469566	-0.581359	0.627189
H	-4.481469	-0.520929	2.389189
H	-4.779131	0.943128	1.461325
H	1.188440	-2.996539	-0.768759
H	0.682869	-3.056856	0.919294
H	-0.441733	-3.511818	-0.360496
H	2.434807	3.299464	-0.123283
H	1.351937	2.347603	-1.155584
H	3.106753	2.318085	-1.437676
H	4.832206	-1.459772	-0.034563
H	4.771858	-1.734393	1.716010
H	4.894909	-0.080166	1.091263

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	1.724473
P2	O3	1.615699
P2	O5	1.585707
P2	O7	1.474478
P2	O6	1.585299
O3	C15	1.380958
O4	C11	1.224544
O5	C17	1.435376
O6	C18	1.433494
N8	C9	1.457496
N8	C11	1.338396
N8	C10	1.456648
C9	H20	1.090372
C9	H19	1.088704
C9	C12	1.519491
C10	C13	1.518523
C10	H22	1.092195
C10	H21	1.087886
C11	C14	1.502938
C12	H24	1.090917
C12	H23	1.090459
C12	H25	1.090276
C13	H28	1.090482
C13	H27	1.090545
C13	H26	1.089734
C14	C15	1.328540
C15	C16	1.483247
C16	H31	1.086635
C16	H29	1.091916
C16	H30	1.091002
C17	H32	1.086280
C17	H34	1.089584
C17	H33	1.089021
C18	H35	1.090014
C18	H36	1.087014
C18	H37	1.090469

Solvation input


CPCM Dielectric	-0.03575059Eh
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	-1625.17860045	Eh
Nuclear Repulsion	1840.82821017	Eh
Electronic Energy	-3466.00681062	Eh
One Electron Energy	-5895.33306274	Eh
Two Electron Energy	2429.32625212	Eh
Potential Energy	-3245.29158514	Eh
Kinetic Energy	1620.11298469	Eh
Virial Ratio	2.00312671
Dispersion correction	-0.019836004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22785	2.39502	0.16716
y	13.66753	-13.42329	0.24423
z	14.32105	-11.42209	2.89896
μ [Debye]			7.40688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17860045	Eh
Final Single Point Energy	-1625.19843645
CPCM Dielectric	-0.03575059	Eh
Nuclear Repulsion	1840.82821017	Eh
Dispersion correction	-0.019836004	Eh

Report data

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