Phosphamidon_Z_CONF155_water

Title:	Phosphamidon_Z_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395872
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_CONF155_water
Cl	-0.482130	0.192588	-2.268586
P	2.768892	-0.311072	0.035454
O	1.268499	-0.839486	-0.218542
O	-2.038666	1.965158	0.293995
O	2.654931	1.256812	0.253872
O	3.068681	-0.842023	1.496701
O	3.666152	-0.771884	-1.040259
N	-3.196586	0.122155	-0.338135
C	-4.467382	0.738300	0.033158
C	-3.195946	-1.293380	-0.700939
C	-2.072357	0.822425	-0.153696
C	-4.810677	0.619103	1.508765
C	-2.989169	-2.249072	0.459761
C	-0.784668	0.172047	-0.565889
C	0.121407	-0.281107	0.295148
C	-0.039177	-0.294682	1.774050
C	2.585715	2.162310	-0.859474
C	4.399081	-0.741635	2.034413
H	-4.442633	1.786981	-0.260546
H	-5.242205	0.266984	-0.570614
H	-4.154788	-1.493562	-1.177691
H	-2.443977	-1.475674	-1.467181
H	-5.730512	1.168250	1.712581
H	-4.973475	-0.416027	1.805510
H	-4.027771	1.036949	2.141604
H	-2.018870	-2.107449	0.934621
H	-3.760639	-2.144214	1.221131
H	-3.027040	-3.274062	0.089610
H	0.213653	-1.276961	2.173113
H	0.615630	0.440753	2.245675
H	-1.058596	-0.064971	2.074697
H	3.446683	2.044670	-1.515801
H	2.585660	3.165478	-0.443341
H	1.669743	2.014167	-1.430740
H	4.681319	0.300165	2.182470
H	5.122827	-1.227865	1.381384
H	4.385409	-1.249670	2.993872

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	1.729488
P2	O6	1.583359
P2	O7	1.474646
P2	O3	1.610874
P2	O5	1.587121
O3	C15	1.375313
O4	C11	1.227763
O5	C17	1.436752
O6	C18	1.438463
N8	C11	1.337268
N8	C9	1.460279
N8	C10	1.461289
C9	H19	1.089315
C9	H20	1.089509
C9	C12	1.519696
C10	C13	1.517672
C10	H21	1.089377
C10	H22	1.088951
C11	C14	1.500346
C12	H25	1.089964
C12	H23	1.090504
C12	H24	1.089061
C13	H26	1.089509
C13	H27	1.088965
C13	H28	1.090436
C14	C15	1.329551
C15	C16	1.487657
C16	H29	1.089975
C16	H30	1.091818
C16	H31	1.087369
C17	H33	1.086054
C17	H32	1.088977
C17	H34	1.089631
C18	H37	1.085748
C18	H36	1.089346
C18	H35	1.089462

Solvation input


CPCM Dielectric	-0.04455722Eh
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	-1625.17123000	Eh
Nuclear Repulsion	1819.45552784	Eh
Electronic Energy	-3444.62675784	Eh
One Electron Energy	-5851.93637382	Eh
Two Electron Energy	2407.30961599	Eh
Potential Energy	-3245.27370059	Eh
Kinetic Energy	1620.10247060	Eh
Virial Ratio	2.00312867
Dispersion correction	-0.019810229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.18964	17.79384	-1.39580
y	-2.55606	1.83414	-0.72192
z	16.83545	-15.22988	1.60557
μ [Debye]			5.71044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17123	Eh
Final Single Point Energy	-1625.19104022
CPCM Dielectric	-0.04455722	Eh
Nuclear Repulsion	1819.45552784	Eh
Dispersion correction	-0.019810229	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License