Phosphamidon_E_CONF100_octanol

Title:	Phosphamidon_E_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381153
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_CONF100_octanol
Cl	-2.245240	-2.342371	1.156467
P	2.217223	-0.163694	-0.772489
O	0.626444	-0.236292	-0.460961
O	-0.922238	0.618726	2.209260
O	2.457323	1.393673	-0.617324
O	2.940937	-0.794638	0.481721
O	2.620083	-0.787953	-2.043269
N	-2.313048	1.024259	0.473414
C	-2.580524	2.377202	0.950688
C	-2.970885	0.596553	-0.753806
C	-1.456078	0.263290	1.165507
C	-1.477152	3.374995	0.633851
C	-2.380896	1.199839	-2.015674
C	-1.162106	-1.107006	0.624284
C	-0.094583	-1.360006	-0.129225
C	0.342173	-2.673797	-0.665937
C	2.223206	2.292144	-1.710161
C	2.787570	-0.296349	1.820130
H	-3.515157	2.701088	0.492040
H	-2.757394	2.346536	2.026905
H	-2.942396	-0.488507	-0.822924
H	-4.026087	0.865006	-0.672113
H	-1.321563	3.478822	-0.440204
H	-1.751256	4.356247	1.024417
H	-0.528293	3.092872	1.089587
H	-1.327497	0.942407	-2.125983
H	-2.912486	0.812486	-2.885340
H	-2.472633	2.285842	-2.034524
H	0.453126	-2.629153	-1.749743
H	1.299864	-2.983131	-0.242982
H	-0.380501	-3.450904	-0.433529
H	2.554318	3.273993	-1.382515
H	1.162917	2.339947	-1.959688
H	2.792595	1.998471	-2.591632
H	1.746188	-0.088588	2.064758
H	3.381567	0.606060	1.960066
H	3.155854	-1.073263	2.485157

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	1.726999
P2	O3	1.622621
P2	O5	1.583388
P2	O7	1.472032
P2	O6	1.579524
O3	C15	1.375740
O4	C11	1.225047
O5	C17	1.433999
O6	C18	1.436368
N8	C9	1.459380
N8	C11	1.338829
N8	C10	1.456623
C9	C12	1.520989
C9	H20	1.091085
C9	H19	1.090321
C10	H22	1.091875
C10	H21	1.087632
C10	C13	1.518009
C11	C14	1.502349
C12	H25	1.089781
C12	H24	1.091114
C12	H23	1.090221
C13	H28	1.090034
C13	H27	1.090389
C13	H26	1.089995
C14	C15	1.330936
C15	C16	1.484878
C16	H30	1.091673
C16	H29	1.090385
C16	H31	1.086355
C17	H32	1.086745
C17	H33	1.090303
C17	H34	1.089697
C18	H37	1.086963
C18	H36	1.089384
C18	H35	1.089717

Solvation input


CPCM Dielectric	-0.03322274Eh
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	-1625.17736333	Eh
Nuclear Repulsion	1858.76450907	Eh
Electronic Energy	-3483.94187240	Eh
One Electron Energy	-5930.25544553	Eh
Two Electron Energy	2446.31357313	Eh
Potential Energy	-3245.26095473	Eh
Kinetic Energy	1620.08359141	Eh
Virial Ratio	2.00314414
Dispersion correction	-0.020883535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.35239	4.02726	-1.32514
y	20.34351	-18.93522	1.40829
z	-7.18288	6.45546	-0.72742
μ [Debye]			5.25139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17736333	Eh
Final Single Point Energy	-1625.19824686
CPCM Dielectric	-0.03322274	Eh
Nuclear Repulsion	1858.76450907	Eh
Dispersion correction	-0.020883535	Eh

Report data

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