Phosphamidon_E_CONF111_octanol

Title:	Phosphamidon_E_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381145
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_CONF111_octanol
Cl	-2.370868	-1.668624	1.668162
P	2.012412	-0.050263	0.039396
O	0.782104	-0.906426	-0.566240
O	-0.862830	1.246368	1.526956
O	3.224485	-0.476279	-0.892892
O	1.669743	1.389398	-0.523222
O	2.206291	-0.206419	1.491992
N	-1.857233	1.067729	-0.497201
C	-2.006364	2.514074	-0.607283
C	-2.429887	0.266059	-1.570255
C	-1.280225	0.566168	0.597450
C	-3.265297	3.024880	0.071228
C	-1.585551	0.249199	-2.832497
C	-1.147861	-0.927353	0.700373
C	-0.110891	-1.605731	0.222569
C	0.210599	-3.043662	0.377950
C	3.900891	-1.718739	-0.660965
C	2.225784	2.558951	0.098571
H	-1.123022	2.999826	-0.193505
H	-2.027555	2.763405	-1.668193
H	-2.593516	-0.750827	-1.218459
H	-3.419223	0.672690	-1.791377
H	-3.354342	4.102403	-0.072282
H	-4.159551	2.560663	-0.347269
H	-3.250971	2.832160	1.143862
H	-1.430396	1.251557	-3.233111
H	-0.609858	-0.200849	-2.659146
H	-2.092038	-0.334033	-3.602183
H	0.343357	-3.509252	-0.600376
H	1.147247	-3.161430	0.928397
H	-0.565112	-3.587025	0.910298
H	4.744777	-1.747480	-1.344640
H	3.247897	-2.566430	-0.869650
H	4.270209	-1.786825	0.362016
H	1.917883	3.405235	-0.509063
H	3.314786	2.519651	0.121520
H	1.841434	2.683100	1.109557

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	1.726802
P2	O3	1.616622
P2	O5	1.587379
P2	O6	1.583220
P2	O7	1.473774
O3	C15	1.381552
O4	C11	1.225101
O5	C17	1.433535
O6	C18	1.436545
N8	C11	1.335201
N8	C10	1.456727
N8	C9	1.458174
C9	H19	1.089707
C9	H20	1.090021
C9	C12	1.518622
C10	H21	1.088390
C10	H22	1.092259
C10	C13	1.518698
C11	C14	1.502903
C12	H25	1.089904
C12	H23	1.090679
C12	H24	1.091021
C13	H27	1.088380
C13	H28	1.090461
C13	H26	1.090544
C14	C15	1.328081
C15	C16	1.481602
C16	H30	1.092781
C16	H31	1.086446
C16	H29	1.091568
C17	H32	1.086453
C17	H33	1.090198
C17	H34	1.089735
C18	H36	1.089953
C18	H37	1.088683
C18	H35	1.086379

Solvation input


CPCM Dielectric	-0.03937194Eh
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	-1625.17793323	Eh
Nuclear Repulsion	1877.37806063	Eh
Electronic Energy	-3502.55599386	Eh
One Electron Energy	-5968.80872804	Eh
Two Electron Energy	2466.25273418	Eh
Potential Energy	-3245.29840159	Eh
Kinetic Energy	1620.12046836	Eh
Virial Ratio	2.00312166
Dispersion correction	-0.020942326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81460	1.82731	0.01271
y	9.85338	-10.39560	-0.54222
z	-15.64168	12.75912	-2.88256
μ [Debye]			7.45545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17793323	Eh
Final Single Point Energy	-1625.19887555
CPCM Dielectric	-0.03937194	Eh
Nuclear Repulsion	1877.37806063	Eh
Dispersion correction	-0.020942326	Eh

Report data

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