Phosphamidon_Z_CONF179_octanol

Title:	Phosphamidon_Z_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395927
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_CONF179_octanol
Cl	-0.475946	-1.976377	0.776833
P	2.727215	0.703265	0.397440
O	1.401537	-0.012982	-0.207841
O	-2.434164	0.781322	1.657008
O	3.739843	-0.511854	0.417909
O	3.309749	1.620611	-0.749612
O	2.479864	1.446066	1.643158
N	-3.186806	-0.275658	-0.193300
C	-4.560557	0.131323	0.078099
C	-2.947175	-0.975668	-1.446282
C	-2.225140	0.109321	0.655475
C	-4.872164	1.529410	-0.428120
C	-3.407093	-2.422755	-1.425603
C	-0.818554	-0.332041	0.366252
C	0.137808	0.492975	-0.050300
C	-0.083579	1.914350	-0.436385
C	3.523141	-1.659877	1.251868
C	3.648968	1.125366	-2.051371
H	-5.220490	-0.591171	-0.402053
H	-4.753020	0.059945	1.148030
H	-3.468311	-0.431218	-2.237949
H	-1.888276	-0.920162	-1.693733
H	-4.270409	2.284730	0.077281
H	-4.696867	1.613780	-1.501664
H	-5.921556	1.765152	-0.246353
H	-3.199844	-2.885840	-2.390988
H	-2.888267	-2.996670	-0.658708
H	-4.479597	-2.510073	-1.247888
H	0.366819	2.114214	-1.410193
H	-1.140978	2.157891	-0.508948
H	0.361930	2.598216	0.288193
H	2.702096	-2.265718	0.870590
H	3.317328	-1.370686	2.282563
H	4.439640	-2.243171	1.223531
H	2.836749	0.543069	-2.487314
H	4.552318	0.517948	-2.011712
H	3.832715	1.995201	-2.676664

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	1.729103
P2	O7	1.471309
P2	O6	1.580063
P2	O5	1.581881
P2	O3	1.623822
O3	C15	1.370337
O4	C11	1.224069
O5	C17	1.435411
O6	C18	1.433497
N8	C10	1.455129
N8	C9	1.458246
N8	C11	1.339190
C9	H20	1.089444
C9	C12	1.519212
C9	H19	1.089979
C10	C13	1.518556
C10	H22	1.088843
C10	H21	1.093044
C11	C14	1.502310
C12	H23	1.089976
C12	H24	1.091029
C12	H25	1.090797
C13	H28	1.090629
C13	H27	1.089352
C13	H26	1.090582
C14	C15	1.329961
C15	C16	1.489423
C16	H31	1.091405
C16	H29	1.091378
C16	H30	1.087506
C17	H34	1.086741
C17	H33	1.090102
C17	H32	1.089280
C18	H35	1.090328
C18	H37	1.086907
C18	H36	1.089298

Solvation input


CPCM Dielectric	-0.03944655Eh
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	-1625.17944522	Eh
Nuclear Repulsion	1800.86294918	Eh
Electronic Energy	-3426.04239440	Eh
One Electron Energy	-5814.65906915	Eh
Two Electron Energy	2388.61667475	Eh
Potential Energy	-3245.27717471	Eh
Kinetic Energy	1620.09772949	Eh
Virial Ratio	2.00313667
Dispersion correction	-0.018964880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.99323	19.54824	-0.44499
y	1.57372	-3.15401	-1.58029
z	-15.44817	11.75553	-3.69264
μ [Debye]			10.27179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17944522	Eh
Final Single Point Energy	-1625.1984101
CPCM Dielectric	-0.03944655	Eh
Nuclear Repulsion	1800.86294918	Eh
Dispersion correction	-0.018964880	Eh

Report data

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