Phosphamidon_E_CONF65_octanol

Title:	Phosphamidon_E_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381131
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_CONF65_octanol
Cl	-2.188319	-2.221139	1.054521
P	2.218353	-0.242486	-0.441234
O	0.717936	-0.529209	-0.980753
O	-0.922094	0.551335	1.999049
O	2.745976	0.744835	-1.554878
O	1.966273	0.647311	0.847675
O	3.064651	-1.433368	-0.261526
N	-1.797300	1.188231	0.013512
C	-1.985556	2.556798	0.482164
C	-2.310922	0.875670	-1.313984
C	-1.250192	0.296680	0.847429
C	-0.748281	3.415007	0.284042
C	-3.794364	0.550531	-1.304207
C	-1.069216	-1.109610	0.350623
C	-0.081146	-1.518924	-0.439722
C	0.217947	-2.904384	-0.883407
C	2.165066	2.029225	-1.812114
C	2.554630	0.347608	2.119592
H	-2.824520	2.980393	-0.070198
H	-2.279540	2.546019	1.531199
H	-2.115793	1.739351	-1.951713
H	-1.755490	0.049407	-1.749633
H	-0.471589	3.475533	-0.769484
H	-0.939675	4.430051	0.634479
H	0.103813	3.026314	0.841319
H	-4.387542	1.371559	-0.899103
H	-4.141342	0.361219	-2.320672
H	-3.998804	-0.340587	-0.709697
H	0.430410	-2.915753	-1.953101
H	1.094880	-3.301912	-0.370207
H	-0.612780	-3.578779	-0.694302
H	2.329430	2.706318	-0.974882
H	1.098134	1.952032	-2.021891
H	2.667500	2.425296	-2.691005
H	3.629621	0.193008	2.038639
H	2.091832	-0.531215	2.565425
H	2.368849	1.209419	2.754500

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	1.727241
P2	O3	1.620044
P2	O7	1.471977
P2	O6	1.586370
P2	O5	1.579048
O3	C15	1.382311
O4	C11	1.224225
O5	C17	1.432929
O6	C18	1.433094
N8	C10	1.457308
N8	C9	1.458784
N8	C11	1.337762
C9	C12	1.518758
C9	H20	1.089503
C9	H19	1.090136
C10	H21	1.091200
C10	C13	1.518687
C10	H22	1.086741
C11	C14	1.502405
C12	H23	1.090935
C12	H24	1.090758
C12	H25	1.089818
C13	H27	1.090612
C13	H28	1.090564
C13	H26	1.090897
C14	C15	1.329837
C15	C16	1.485198
C16	H29	1.090649
C16	H30	1.091061
C16	H31	1.086589
C17	H32	1.089233
C17	H34	1.087089
C17	H33	1.090096
C18	H37	1.086435
C18	H36	1.088705
C18	H35	1.089064

Solvation input


CPCM Dielectric	-0.03503355Eh
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	-1625.17708645	Eh
Nuclear Repulsion	1881.94913233	Eh
Electronic Energy	-3507.12621878	Eh
One Electron Energy	-5976.88359859	Eh
Two Electron Energy	2469.75737981	Eh
Potential Energy	-3245.28613865	Eh
Kinetic Energy	1620.10905220	Eh
Virial Ratio	2.00312821
Dispersion correction	-0.021708364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.36903	5.10991	-1.25911
y	19.76900	-17.79046	1.97854
z	-7.29373	5.57006	-1.72367
μ [Debye]			7.39790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17708645	Eh
Final Single Point Energy	-1625.19879481
CPCM Dielectric	-0.03503355	Eh
Nuclear Repulsion	1881.94913233	Eh
Dispersion correction	-0.021708364	Eh

Report data

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