Phosphamidon_Z_CONF22_water

Title:	Phosphamidon_Z_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395849
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_CONF22_water
Cl	-0.281239	-1.354422	1.532541
P	2.321101	0.052809	-0.413520
O	1.431871	0.854619	0.669108
O	-2.823505	0.860770	1.826275
O	3.347931	1.202490	-0.781032
O	3.208963	-0.923171	0.460721
O	1.544878	-0.555949	-1.514025
N	-2.934093	-0.124286	-0.211588
C	-4.388460	-0.021064	-0.262982
C	-2.281764	-0.758718	-1.352431
C	-2.281497	0.336550	0.857224
C	-5.083076	-1.213058	0.370378
C	-1.997975	0.204123	-2.488938
C	-0.792057	0.157196	0.864512
C	0.084511	1.087717	0.505928
C	-0.253086	2.436258	-0.015486
C	4.450956	0.922727	-1.658410
C	2.960171	-2.330647	0.594531
H	-4.702031	0.904324	0.217481
H	-4.672360	0.065395	-1.312041
H	-1.360697	-1.245098	-1.037324
H	-2.938611	-1.560891	-1.692169
H	-4.841173	-1.300850	1.429547
H	-6.164062	-1.102637	0.282174
H	-4.802981	-2.144775	-0.122756
H	-1.269334	0.960297	-2.198597
H	-1.594840	-0.341086	-3.342314
H	-2.904520	0.713474	-2.818472
H	0.166038	3.202984	0.638791
H	0.174191	2.581353	-1.009421
H	-1.325941	2.600472	-0.078763
H	5.170167	0.258922	-1.179847
H	4.929821	1.874772	-1.869900
H	4.110379	0.479893	-2.594194
H	2.703291	-2.544989	1.629275
H	3.876694	-2.854279	0.333286
H	2.159033	-2.674799	-0.056854

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	1.729794
P2	O7	1.477911
P2	O6	1.582761
P2	O5	1.584680
P2	O3	1.614222
O3	C15	1.377077
O4	C11	1.227860
O5	C17	1.436915
O6	C18	1.435546
N8	C9	1.458931
N8	C10	1.459301
N8	C11	1.334395
C9	H20	1.090229
C9	H19	1.088813
C9	C12	1.518053
C10	H22	1.091032
C10	H21	1.088220
C10	C13	1.516327
C11	C14	1.500217
C12	H23	1.089983
C12	H24	1.090185
C12	H25	1.090748
C13	H26	1.089502
C13	H28	1.090805
C13	H27	1.089964
C14	C15	1.327714
C15	C16	1.484725
C16	H29	1.091610
C16	H30	1.091570
C16	H31	1.087193
C17	H34	1.089856
C17	H33	1.086476
C17	H32	1.089460
C18	H36	1.087407
C18	H35	1.087486
C18	H37	1.088377

Solvation input


CPCM Dielectric	-0.04253591Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17234639	Eh
Nuclear Repulsion	1840.20838791	Eh
Electronic Energy	-3465.38073429	Eh
One Electron Energy	-5894.05751519	Eh
Two Electron Energy	2428.67678089	Eh
Potential Energy	-3245.27519199	Eh
Kinetic Energy	1620.10284561	Eh
Virial Ratio	2.00312912
Dispersion correction	-0.019839096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.06285	15.01346	0.95061
y	0.70442	-1.34146	-0.63704
z	-15.71340	13.56453	-2.14887
μ [Debye]			6.18817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17234639	Eh
Final Single Point Energy	-1625.19218548
CPCM Dielectric	-0.04253591	Eh
Nuclear Repulsion	1840.20838791	Eh
Dispersion correction	-0.019839096	Eh

Report data

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