Phosphamidon_Z_CONF112_octanol

Title:	Phosphamidon_Z_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395967
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_CONF112_octanol
Cl	-0.351039	-2.072176	0.465428
P	2.743489	-0.030491	-0.299551
O	1.309710	-0.192333	-1.017005
O	-1.939095	0.588619	1.840776
O	3.095252	1.475193	-0.656036
O	2.446175	0.036045	1.256626
O	3.683908	-1.065040	-0.759636
N	-3.118769	-0.094324	0.034078
C	-4.376937	0.377017	0.601516
C	-3.184751	-0.752925	-1.263894
C	-1.989802	0.075181	0.731050
C	-5.010262	-0.623425	1.553011
C	-3.180869	0.216965	-2.430045
C	-0.715902	-0.420516	0.106844
C	0.138976	0.355352	-0.551090
C	-0.092819	1.789992	-0.871773
C	4.360043	2.024446	-0.259187
C	2.610721	-1.084352	2.136430
H	-4.210579	1.329014	1.105292
H	-5.052777	0.581884	-0.229369
H	-2.364193	-1.460958	-1.364745
H	-4.096763	-1.352824	-1.276327
H	-4.375336	-0.812325	2.418280
H	-5.962722	-0.236551	1.917771
H	-5.207196	-1.575737	1.058597
H	-2.239632	0.762955	-2.490575
H	-3.310605	-0.328728	-3.365312
H	-3.992661	0.942113	-2.356353
H	-1.123103	2.087683	-0.691054
H	0.546044	2.435764	-0.266391
H	0.135130	1.984995	-1.920302
H	5.187492	1.416980	-0.626539
H	4.426261	2.112682	0.825531
H	4.424093	3.015079	-0.701323
H	2.676205	-2.032538	1.605335
H	1.753720	-1.108538	2.804919
H	3.519042	-0.942441	2.719756

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	1.729071
P2	O6	1.585721
P2	O7	1.471855
P2	O3	1.611414
P2	O5	1.586790
O3	C15	1.373919
O4	C11	1.223798
O5	C17	1.434874
O6	C18	1.434022
N8	C11	1.337561
N8	C10	1.456997
N8	C9	1.458470
C9	H20	1.090459
C9	H19	1.089846
C9	C12	1.518989
C10	H21	1.088484
C10	H22	1.091696
C10	C13	1.516776
C11	C14	1.502721
C12	H23	1.089727
C12	H24	1.090826
C12	H25	1.090929
C13	H26	1.089815
C13	H28	1.090998
C13	H27	1.090567
C14	C15	1.328783
C15	C16	1.488206
C16	H31	1.090596
C16	H30	1.091629
C16	H29	1.087550
C17	H32	1.090245
C17	H33	1.090314
C17	H34	1.086711
C18	H35	1.088764
C18	H36	1.087158
C18	H37	1.088786

Solvation input


CPCM Dielectric	-0.03653299Eh
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	-1625.17834215	Eh
Nuclear Repulsion	1822.57658194	Eh
Electronic Energy	-3447.75492409	Eh
One Electron Energy	-5858.28008400	Eh
Two Electron Energy	2410.52515991	Eh
Potential Energy	-3245.28344581	Eh
Kinetic Energy	1620.10510367	Eh
Virial Ratio	2.00313143
Dispersion correction	-0.019475291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.44465	19.03961	-1.40504
y	10.88343	-9.71323	1.17021
z	-1.88789	1.30803	-0.57986
μ [Debye]			4.87586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17834215	Eh
Final Single Point Energy	-1625.19781744
CPCM Dielectric	-0.03653299	Eh
Nuclear Repulsion	1822.57658194	Eh
Dispersion correction	-0.019475291	Eh

Report data

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