Phosphamidon_Z_CONF151_water

Title:	Phosphamidon_Z_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395875
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_CONF151_water
Cl	-0.460448	-1.939440	0.911840
P	2.699698	0.629533	0.073898
O	1.312441	-0.060762	-0.372353
O	-2.439427	0.808212	1.715908
O	3.700993	-0.594369	-0.000667
O	3.062908	1.452699	-1.229217
O	2.637765	1.362868	1.354473
N	-3.214284	-0.294669	-0.101873
C	-4.576042	0.183496	0.117267
C	-2.994030	-1.084672	-1.306659
C	-2.245110	0.111875	0.722835
C	-4.800270	1.568749	-0.464250
C	-3.479847	-2.517044	-1.177531
C	-0.846243	-0.332042	0.411387
C	0.066169	0.464073	-0.137054
C	-0.186748	1.851450	-0.610905
C	3.819395	-1.507157	1.102784
C	4.259662	2.246929	-1.284571
H	-5.253825	-0.529709	-0.350419
H	-4.802870	0.168315	1.182366
H	-3.513028	-0.587024	-2.128590
H	-1.937727	-1.067306	-1.566818
H	-4.175778	2.317261	0.023045
H	-4.584523	1.587392	-1.533220
H	-5.841124	1.864155	-0.330706
H	-3.318316	-3.042422	-2.118816
H	-2.941306	-3.052534	-0.396467
H	-4.545605	-2.567845	-0.952842
H	0.107107	1.949914	-1.656586
H	-1.235907	2.125461	-0.532994
H	0.384969	2.578394	-0.030624
H	4.198705	-1.001098	1.989146
H	4.526231	-2.272756	0.796604
H	2.862247	-1.976647	1.330520
H	4.224175	2.795401	-2.221275
H	5.145547	1.612963	-1.272998
H	4.303592	2.953502	-0.456615

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	1.727142
P2	O7	1.476986
P2	O5	1.583063
P2	O3	1.612492
P2	O6	1.583551
O3	C15	1.372593
O4	C11	1.228348
O5	C17	1.436943
O6	C18	1.437388
N8	C11	1.335934
N8	C10	1.457438
N8	C9	1.459811
C9	H20	1.089090
C9	C12	1.519002
C9	H19	1.089395
C10	C13	1.518019
C10	H22	1.088007
C10	H21	1.092054
C11	C14	1.500297
C12	H23	1.089824
C12	H24	1.090684
C12	H25	1.090172
C13	H28	1.090370
C13	H27	1.089420
C13	H26	1.090015
C14	C15	1.329316
C15	C16	1.487722
C16	H31	1.091803
C16	H29	1.090640
C16	H30	1.087146
C17	H33	1.086050
C17	H32	1.088857
C17	H34	1.090145
C18	H36	1.089421
C18	H35	1.086046
C18	H37	1.089351

Solvation input


CPCM Dielectric	-0.04634572Eh
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	-1625.17295926	Eh
Nuclear Repulsion	1791.63576510	Eh
Electronic Energy	-3416.80872436	Eh
One Electron Energy	-5796.73234256	Eh
Two Electron Energy	2379.92361820	Eh
Potential Energy	-3245.27536491	Eh
Kinetic Energy	1620.10240566	Eh
Virial Ratio	2.00312977
Dispersion correction	-0.018498994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.39806	17.41842	0.02037
y	5.18588	-5.90954	-0.72367
z	-11.63861	8.58997	-3.04863
μ [Debye]			7.96451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17295926	Eh
Final Single Point Energy	-1625.19145825
CPCM Dielectric	-0.04634572	Eh
Nuclear Repulsion	1791.6357651	Eh
Dispersion correction	-0.018498994	Eh

Report data

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