Phosphamidon_E_CONF72_octanol

Title:	Phosphamidon_E_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381126
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_CONF72_octanol
Cl	-2.414028	-1.992925	1.120857
P	2.232371	-0.468056	-0.289249
O	0.706780	-0.605276	-0.822809
O	-0.670429	0.775305	1.890202
O	3.024464	-0.191697	-1.628508
O	2.221315	0.925309	0.470864
O	2.731813	-1.631871	0.461070
N	-1.967912	1.270082	0.104948
C	-2.086337	2.666138	0.508382
C	-2.717963	0.863497	-1.075486
C	-1.247562	0.438132	0.863891
C	-3.199262	2.893336	1.516854
C	-2.022976	1.215302	-2.378077
C	-1.177485	-0.999834	0.434254
C	-0.196672	-1.510959	-0.302889
C	0.000814	-2.933627	-0.684438
C	2.773862	0.926148	-2.488356
C	2.600610	1.026287	1.852471
H	-1.131755	3.008534	0.906657
H	-2.273403	3.252637	-0.391484
H	-2.917448	-0.205627	-1.037970
H	-3.693658	1.351621	-1.027843
H	-3.271802	3.954519	1.758512
H	-4.165895	2.577857	1.121342
H	-3.016572	2.352219	2.445181
H	-1.068042	0.698876	-2.472046
H	-2.648034	0.919867	-3.221409
H	-1.839840	2.287149	-2.465332
H	0.728662	-3.418551	-0.031541
H	-0.926371	-3.498617	-0.625400
H	0.374976	-3.000929	-1.706271
H	3.426034	0.807855	-3.349945
H	3.009931	1.866338	-1.990510
H	1.739083	0.944019	-2.831383
H	2.362912	2.040418	2.162259
H	3.670114	0.857407	1.972123
H	2.049059	0.325372	2.476038

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	1.728205
P2	O7	1.472035
P2	O3	1.622018
P2	O5	1.580317
P2	O6	1.587249
O3	C15	1.380871
O4	C11	1.224779
O5	C17	1.432382
O6	C18	1.436280
N8	C11	1.336802
N8	C10	1.456473
N8	C9	1.457997
C9	H20	1.090291
C9	H19	1.089534
C9	C12	1.518959
C10	H22	1.092024
C10	H21	1.088222
C10	C13	1.517734
C11	C14	1.502413
C12	H24	1.091025
C12	H25	1.089942
C12	H23	1.090766
C13	H26	1.089690
C13	H27	1.090499
C13	H28	1.090875
C14	C15	1.329144
C15	C16	1.486124
C16	H30	1.087369
C16	H31	1.090261
C16	H29	1.091416
C17	H33	1.089741
C17	H34	1.090300
C17	H32	1.087041
C18	H36	1.089347
C18	H35	1.086706
C18	H37	1.088267

Solvation input


CPCM Dielectric	-0.03355155Eh
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	-1625.17653724	Eh
Nuclear Repulsion	1856.51733849	Eh
Electronic Energy	-3481.69387573	Eh
One Electron Energy	-5926.48586385	Eh
Two Electron Energy	2444.79198812	Eh
Potential Energy	-3245.26863066	Eh
Kinetic Energy	1620.09209342	Eh
Virial Ratio	2.00313837
Dispersion correction	-0.020038858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.97592	5.68345	-1.29247
y	19.50173	-17.60275	1.89899
z	-9.49252	7.09131	-2.40121
μ [Debye]			8.44643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17653724	Eh
Final Single Point Energy	-1625.1965761
CPCM Dielectric	-0.03355155	Eh
Nuclear Repulsion	1856.51733849	Eh
Dispersion correction	-0.020038858	Eh

Report data

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