Phosphamidon_Z_CONF169_octanol

Title:	Phosphamidon_Z_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395934
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_CONF169_octanol
Cl	-0.643305	0.295072	2.132046
P	2.781617	0.476049	-0.443021
O	1.351559	-0.070816	0.093020
O	-2.589490	1.891083	-0.153497
O	3.683917	0.178055	0.823929
O	3.295419	-0.573180	-1.506364
O	2.748005	1.848399	-0.973765
N	-3.155449	-0.299795	-0.070112
C	-4.552932	-0.023810	-0.378772
C	-2.797982	-1.698030	0.135447
C	-2.291264	0.717683	0.027792
C	-5.381701	0.219488	0.870117
C	-2.470214	-2.423738	-1.155959
C	-0.884488	0.371763	0.419412
C	0.126084	0.229871	-0.433025
C	-0.005670	0.320870	-1.913641
C	3.572566	0.977337	2.011616
C	3.441206	-1.972302	-1.230610
H	-4.613692	0.830604	-1.051120
H	-4.944318	-0.880564	-0.928801
H	-1.963609	-1.773854	0.830236
H	-3.642886	-2.178708	0.631878
H	-5.339290	-0.632571	1.550300
H	-5.040183	1.103204	1.409437
H	-6.427058	0.375750	0.600935
H	-2.290821	-3.480473	-0.953899
H	-3.288684	-2.360036	-1.874691
H	-1.574055	-2.017852	-1.624672
H	0.446770	-0.546171	-2.397731
H	-1.047235	0.368740	-2.222821
H	0.487955	1.215334	-2.296496
H	2.638416	0.768551	2.532519
H	3.631348	2.040753	1.780231
H	4.408454	0.705233	2.650501
H	4.307179	-2.151271	-0.594804
H	3.594734	-2.462276	-2.188583
H	2.549009	-2.387004	-0.761325

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	1.731232
P2	O7	1.471789
P2	O5	1.583701
P2	O3	1.622180
P2	O6	1.579738
O3	C15	1.367086
O4	C11	1.224203
O5	C17	1.435915
O6	C18	1.433470
N8	C11	1.338530
N8	C9	1.457531
N8	C10	1.457772
C9	H19	1.088929
C9	C12	1.518478
C9	H20	1.090753
C10	H21	1.088421
C10	H22	1.091493
C10	C13	1.517173
C11	C14	1.500682
C12	H24	1.090163
C12	H25	1.090710
C12	H23	1.091078
C13	H26	1.090733
C13	H27	1.091113
C13	H28	1.089741
C14	C15	1.329676
C15	C16	1.489249
C16	H31	1.091013
C16	H29	1.091240
C16	H30	1.087539
C17	H33	1.089884
C17	H34	1.086703
C17	H32	1.089756
C18	H37	1.090056
C18	H36	1.086903
C18	H35	1.089123

Solvation input


CPCM Dielectric	-0.03912156Eh
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	-1625.17971109	Eh
Nuclear Repulsion	1803.00179970	Eh
Electronic Energy	-3428.18151079	Eh
One Electron Energy	-5818.64138979	Eh
Two Electron Energy	2390.45987900	Eh
Potential Energy	-3245.27665163	Eh
Kinetic Energy	1620.09694054	Eh
Virial Ratio	2.00313732
Dispersion correction	-0.019076450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.58926	18.15948	-0.42978
y	-14.47173	10.58969	-3.88204
z	-7.55085	7.81333	0.26248
μ [Debye]			9.95004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17971109	Eh
Final Single Point Energy	-1625.19878754
CPCM Dielectric	-0.03912156	Eh
Nuclear Repulsion	1803.0017997	Eh
Dispersion correction	-0.019076450	Eh

Report data

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