Phosphamidon_E_CONF106_octanol

Title:	Phosphamidon_E_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381150
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_E_CONF106_octanol
Cl	-2.709234	-2.214856	0.601790
P	1.763158	0.118052	0.713057
O	0.991122	-1.073176	-0.052912
O	-1.232508	-0.762165	-2.188113
O	3.213440	-0.527978	0.778493
O	1.814535	1.290625	-0.351561
O	1.166317	0.559605	1.985701
N	-1.996640	0.770955	-0.711905
C	-2.360200	1.685190	-1.789660
C	-2.301511	1.182075	0.652615
C	-1.486391	-0.422164	-1.039915
C	-1.188204	2.469969	-2.354818
C	-1.714637	2.531196	1.027006
C	-1.272610	-1.415936	0.068257
C	-0.068481	-1.751288	0.518636
C	0.297379	-2.781690	1.518995
C	4.265745	0.161137	1.468674
C	2.300253	1.116709	-1.688618
H	-2.848792	1.120860	-2.585209
H	-3.112212	2.368921	-1.394977
H	-3.387468	1.205552	0.781222
H	-1.915086	0.435268	1.342236
H	-0.675101	3.045876	-1.585200
H	-0.461436	1.816400	-2.835415
H	-1.548129	3.171022	-3.109433
H	-0.631887	2.546726	0.912768
H	-2.135381	3.348473	0.440912
H	-1.943322	2.734945	2.073557
H	1.074290	-3.434224	1.117805
H	0.693729	-2.315961	2.424139
H	-0.551781	-3.396609	1.803788
H	4.448104	1.146934	1.039005
H	5.160910	-0.444694	1.356507
H	4.034442	0.264662	2.528740
H	3.309420	0.704030	-1.697123
H	2.320976	2.103489	-2.143404
H	1.638467	0.470327	-2.264422

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	1.728242
P2	O5	1.589011
P2	O3	1.613001
P2	O6	1.584607
P2	O7	1.473367
O3	C15	1.381760
O4	C11	1.224098
O5	C17	1.434774
O6	C18	1.433140
N8	C9	1.459300
N8	C11	1.338461
N8	C10	1.457354
C9	C12	1.519492
C9	H20	1.090314
C9	H19	1.090912
C10	H22	1.087484
C10	H21	1.093798
C10	C13	1.518130
C11	C14	1.503772
C12	H23	1.089613
C12	H25	1.091084
C12	H24	1.089182
C13	H27	1.090171
C13	H26	1.088871
C13	H28	1.090449
C14	C15	1.328619
C15	C16	1.481992
C16	H31	1.086418
C16	H29	1.091029
C16	H30	1.092375
C17	H34	1.089935
C17	H33	1.086707
C17	H32	1.090718
C18	H36	1.086736
C18	H37	1.089642
C18	H35	1.090318

Solvation input


CPCM Dielectric	-0.03372830Eh
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	-1625.17824406	Eh
Nuclear Repulsion	1879.21126837	Eh
Electronic Energy	-3504.38951242	Eh
One Electron Energy	-5971.90955057	Eh
Two Electron Energy	2467.52003815	Eh
Potential Energy	-3245.27987637	Eh
Kinetic Energy	1620.10163231	Eh
Virial Ratio	2.00313351
Dispersion correction	-0.021769735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.07557	-4.73970	1.33587
y	19.85755	-18.72942	1.12813
z	-3.91105	4.29431	0.38326
μ [Debye]			4.54982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17824406	Eh
Final Single Point Energy	-1625.20001379
CPCM Dielectric	-0.0337283	Eh
Nuclear Repulsion	1879.21126837	Eh
Dispersion correction	-0.021769735	Eh

Report data

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