Phosphamidon_Z_CONF175_octanol

Title:	Phosphamidon_Z_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395930
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_CONF175_octanol
Cl	-0.536370	-1.366762	1.070823
P	2.735900	0.451226	0.025500
O	1.430614	-0.163757	-0.695446
O	-2.245211	1.691856	0.697570
O	2.300861	0.381155	1.545673
O	3.749894	-0.756852	-0.130138
O	3.193451	1.759825	-0.480491
N	-3.162361	-0.035437	-0.436130
C	-4.504880	0.518857	-0.286459
C	-3.032302	-1.262619	-1.209037
C	-2.133264	0.620682	0.115325
C	-5.116131	0.301374	1.087347
C	-3.643329	-2.477085	-0.533760
C	-0.774704	-0.013745	0.024242
C	0.214625	0.477965	-0.716059
C	0.095414	1.640899	-1.638137
C	3.044498	1.077670	2.556044
C	4.639792	-0.832010	-1.252820
H	-4.483129	1.583672	-0.523792
H	-5.128902	0.047384	-1.045763
H	-3.513229	-1.098772	-2.176622
H	-1.980981	-1.441824	-1.425494
H	-4.548633	0.801850	1.870723
H	-6.128549	0.707587	1.103453
H	-5.179739	-0.757840	1.336760
H	-3.470298	-3.360206	-1.150097
H	-3.199118	-2.658852	0.444386
H	-4.721929	-2.376496	-0.407527
H	-0.941975	1.889047	-1.850665
H	0.571098	2.528761	-1.218403
H	0.586864	1.416886	-2.585472
H	4.043976	0.656773	2.666656
H	2.498571	0.946680	3.486672
H	3.118110	2.141512	2.332487
H	5.303557	-1.672073	-1.066129
H	5.233411	0.076176	-1.351110
H	4.089653	-1.011022	-2.176818

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	1.727076
P2	O3	1.612991
P2	O6	1.584885
P2	O5	1.582749
P2	O7	1.475741
O3	C15	1.375086
O4	C11	1.224318
O5	C17	1.434914
O6	C18	1.434567
N8	C10	1.456117
N8	C11	1.339267
N8	C9	1.460137
C9	H20	1.090061
C9	H19	1.091160
C9	C12	1.519299
C10	C13	1.517986
C10	H22	1.088230
C10	H21	1.092867
C11	C14	1.502158
C12	H23	1.089132
C12	H24	1.090990
C12	H25	1.090040
C13	H27	1.089556
C13	H28	1.090610
C13	H26	1.090740
C14	C15	1.329886
C15	C16	1.488911
C16	H31	1.090481
C16	H30	1.091215
C16	H29	1.087622
C17	H34	1.089567
C17	H32	1.090113
C17	H33	1.086859
C18	H36	1.089425
C18	H37	1.090170
C18	H35	1.086804

Solvation input


CPCM Dielectric	-0.03483293Eh
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	-1625.17777142	Eh
Nuclear Repulsion	1803.89556955	Eh
Electronic Energy	-3429.07334097	Eh
One Electron Energy	-5821.50590650	Eh
Two Electron Energy	2392.43256553	Eh
Potential Energy	-3245.28251799	Eh
Kinetic Energy	1620.10474657	Eh
Virial Ratio	2.00313129
Dispersion correction	-0.018219704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.55606	18.19625	-0.35981
y	-0.56556	-1.11374	-1.67930
z	-6.08428	4.87358	-1.21070
μ [Debye]			5.34099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17777142	Eh
Final Single Point Energy	-1625.19599113
CPCM Dielectric	-0.03483293	Eh
Nuclear Repulsion	1803.89556955	Eh
Dispersion correction	-0.018219704	Eh

Report data

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