Phosphamidon_E_CONF130_octanol

Title:	Phosphamidon_E_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381136
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_CONF130_octanol
Cl	-2.491181	-1.826807	1.105266
P	2.275018	-0.216343	0.346282
O	0.879732	-0.513578	-0.414093
O	-0.837069	1.284138	1.374760
O	3.254165	-1.089890	-0.547784
O	2.628490	1.256104	-0.110811
O	2.248841	-0.485846	1.795859
N	-2.286987	1.136197	-0.356692
C	-2.566761	2.566608	-0.319291
C	-2.864658	0.390821	-1.466890
C	-1.423293	0.621463	0.528097
C	-1.587793	3.387677	-1.140398
C	-4.354926	0.138236	-1.323698
C	-1.195932	-0.864041	0.489366
C	-0.042096	-1.401253	0.105080
C	0.350920	-2.831839	0.102097
C	4.660982	-1.087038	-0.267772
C	2.317905	2.416495	0.675050
H	-3.578701	2.715285	-0.696782
H	-2.572472	2.903296	0.716297
H	-2.673338	0.955377	-2.382921
H	-2.332523	-0.551505	-1.584991
H	-0.571799	3.308223	-0.754412
H	-1.579370	3.076572	-2.185971
H	-1.872630	4.440162	-1.112481
H	-4.711586	-0.427875	-2.184855
H	-4.581468	-0.436286	-0.426708
H	-4.927246	1.065661	-1.286366
H	0.757290	-3.111445	-0.870748
H	1.121879	-3.024939	0.851790
H	-0.489331	-3.485083	0.321099
H	5.092586	-0.098939	-0.430521
H	5.119403	-1.791028	-0.957123
H	4.862035	-1.407604	0.754809
H	3.168044	3.090665	0.602238
H	2.148465	2.172516	1.722470
H	1.435284	2.904807	0.267700

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	1.727403
P2	O3	1.616583
P2	O6	1.581764
P2	O7	1.474649
P2	O5	1.587818
O3	C15	1.381041
O4	C11	1.224596
O5	C17	1.434416
O6	C18	1.435461
N8	C9	1.457994
N8	C11	1.339317
N8	C10	1.456650
C9	H20	1.088960
C9	C12	1.518799
C9	H19	1.090242
C10	C13	1.518289
C10	H21	1.092904
C10	H22	1.088620
C11	C14	1.503301
C12	H23	1.089744
C12	H24	1.090908
C12	H25	1.090704
C13	H28	1.090441
C13	H27	1.089031
C13	H26	1.090541
C14	C15	1.329515
C15	C16	1.483593
C16	H30	1.092568
C16	H31	1.086605
C16	H29	1.090754
C17	H33	1.086718
C17	H34	1.090347
C17	H32	1.090463
C18	H35	1.087448
C18	H36	1.088726
C18	H37	1.087843

Solvation input


CPCM Dielectric	-0.03570824Eh
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	-1625.17774260	Eh
Nuclear Repulsion	1837.20537241	Eh
Electronic Energy	-3462.38311501	Eh
One Electron Energy	-5888.47457782	Eh
Two Electron Energy	2426.09146281	Eh
Potential Energy	-3245.28342337	Eh
Kinetic Energy	1620.10568077	Eh
Virial Ratio	2.00313070
Dispersion correction	-0.019399299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.07609	3.96015	-0.11595
y	13.97925	-13.68065	0.29859
z	-12.75651	10.22752	-2.52899
μ [Debye]			6.47954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1777426	Eh
Final Single Point Energy	-1625.1971419
CPCM Dielectric	-0.03570824	Eh
Nuclear Repulsion	1837.20537241	Eh
Dispersion correction	-0.019399299	Eh

Report data

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