Phosphamidon_Z_CONF25_octanol

Title:	Phosphamidon_Z_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395918
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_CONF25_octanol
Cl	-0.245260	-1.329207	1.914324
P	2.260576	-0.152014	-0.234374
O	1.373846	0.803013	0.721356
O	-2.902325	0.710978	1.889681
O	3.402210	0.805450	-0.785223
O	3.046251	-0.981482	0.857639
O	1.477384	-0.884758	-1.247976
N	-2.920378	-0.406427	-0.079151
C	-4.371341	-0.292354	-0.186287
C	-2.220532	-1.114754	-1.143408
C	-2.312534	0.151740	0.974894
C	-4.849537	1.079278	-0.634714
C	-2.152235	-0.346395	-2.450775
C	-0.817032	0.041560	1.031071
C	0.019332	0.943319	0.531842
C	-0.371150	2.160074	-0.226043
C	3.136585	1.737635	-1.839282
C	3.880599	-2.081870	0.468604
H	-4.699204	-1.049017	-0.899219
H	-4.823449	-0.553106	0.772183
H	-1.213858	-1.362825	-0.816844
H	-2.732670	-2.066872	-1.298453
H	-4.581173	1.858148	0.077998
H	-4.439347	1.350304	-1.607721
H	-5.937105	1.075976	-0.722106
H	-1.655807	0.615713	-2.323606
H	-1.583274	-0.922375	-3.181629
H	-3.141477	-0.167054	-2.873497
H	0.018065	2.114168	-1.245861
H	-1.449409	2.289614	-0.281851
H	0.048981	3.049031	0.248577
H	4.099456	2.109521	-2.181838
H	2.543618	2.576584	-1.472232
H	2.621486	1.265161	-2.676066
H	3.291541	-2.875831	0.009489
H	4.339777	-2.459831	1.378727
H	4.666361	-1.764730	-0.218283

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	1.728022
P2	O5	1.588553
P2	O7	1.475701
P2	O6	1.580441
P2	O3	1.616102
O3	C15	1.374885
O4	C11	1.223698
O5	C17	1.431980
O6	C18	1.434691
N8	C9	1.459378
N8	C10	1.457448
N8	C11	1.338669
C9	H19	1.090094
C9	H20	1.091356
C9	C12	1.520241
C10	C13	1.517975
C10	H22	1.092178
C10	H21	1.087003
C11	C14	1.500607
C12	H24	1.090162
C12	H25	1.091079
C12	H23	1.089319
C13	H28	1.090622
C13	H27	1.090696
C13	H26	1.090075
C14	C15	1.327367
C15	C16	1.485718
C16	H29	1.092531
C16	H31	1.091796
C16	H30	1.087445
C17	H32	1.087550
C17	H33	1.090950
C17	H34	1.090306
C18	H36	1.087209
C18	H35	1.090023
C18	H37	1.090786

Solvation input


CPCM Dielectric	-0.03627614Eh
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	-1625.17828497	Eh
Nuclear Repulsion	1845.96619723	Eh
Electronic Energy	-3471.14448220	Eh
One Electron Energy	-5905.29886754	Eh
Two Electron Energy	2434.15438534	Eh
Potential Energy	-3245.29116810	Eh
Kinetic Energy	1620.11288313	Eh
Virial Ratio	2.00312657
Dispersion correction	-0.020391881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.66708	15.52355	0.85647
y	7.62274	-7.35540	0.26734
z	-21.56971	18.95984	-2.60987
μ [Debye]			7.01482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17828497	Eh
Final Single Point Energy	-1625.19867685
CPCM Dielectric	-0.03627614	Eh
Nuclear Repulsion	1845.96619723	Eh
Dispersion correction	-0.020391881	Eh

Report data

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