Phosphamidon_Z_CONF10_octanol

Title:	Phosphamidon_Z_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395971
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_CONF10_octanol
Cl	-0.071161	-1.444191	1.614782
P	2.345222	-0.188685	-0.540678
O	1.496518	0.769102	0.457791
O	-2.673378	0.664314	1.932229
O	3.574982	0.738905	-0.924284
O	3.018027	-1.282622	0.374544
O	1.548438	-0.755533	-1.642870
N	-2.880762	-0.391878	-0.056891
C	-4.335768	-0.285219	-0.011312
C	-2.287117	-1.038183	-1.219475
C	-2.172862	0.129709	0.951816
C	-4.865716	1.100534	-0.340069
C	-2.370221	-0.206010	-2.485309
C	-0.678929	-0.004130	0.876697
C	0.134658	0.920509	0.380398
C	-0.296337	2.192161	-0.252693
C	3.384100	1.904384	-1.735432
C	3.717175	-0.976826	1.587921
H	-4.731414	-1.010489	-0.722545
H	-4.685594	-0.596234	0.974627
H	-1.247176	-1.277744	-1.012804
H	-2.797332	-1.992516	-1.365753
H	-5.956403	1.088066	-0.317739
H	-4.531541	1.846563	0.379817
H	-4.558706	1.424750	-1.334450
H	-3.400478	-0.029593	-2.795516
H	-1.880113	0.759692	-2.359465
H	-1.869146	-0.732007	-3.298666
H	0.151911	3.041342	0.266707
H	0.034666	2.229205	-1.292611
H	-1.375602	2.323268	-0.235057
H	2.897351	2.697732	-1.168388
H	2.798709	1.679974	-2.627177
H	4.371782	2.241208	-2.039167
H	3.099696	-0.394207	2.271004
H	4.641712	-0.438455	1.381855
H	3.956884	-1.927729	2.056546

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	1.728562
P2	O3	1.623143
P2	O6	1.577021
P2	O7	1.473434
P2	O5	1.587415
O3	C15	1.372434
O4	C11	1.223735
O5	C17	1.432738
O6	C18	1.433389
N8	C9	1.459622
N8	C10	1.456615
N8	C11	1.338157
C9	H20	1.091414
C9	H19	1.090140
C9	C12	1.519618
C10	H21	1.087005
C10	C13	1.517153
C10	H22	1.092002
C11	C14	1.501796
C12	H25	1.090030
C12	H23	1.090987
C12	H24	1.089251
C13	H26	1.090312
C13	H28	1.090550
C13	H27	1.090240
C14	C15	1.327853
C15	C16	1.484473
C16	H29	1.091701
C16	H30	1.091955
C16	H31	1.087342
C17	H32	1.089892
C17	H34	1.086840
C17	H33	1.090070
C18	H36	1.089530
C18	H37	1.086870
C18	H35	1.089646

Solvation input


CPCM Dielectric	-0.03622419Eh
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	-1625.17926070	Eh
Nuclear Repulsion	1847.44925162	Eh
Electronic Energy	-3472.62851231	Eh
One Electron Energy	-5908.06097752	Eh
Two Electron Energy	2435.43246521	Eh
Potential Energy	-3245.28922704	Eh
Kinetic Energy	1620.10996634	Eh
Virial Ratio	2.00312898
Dispersion correction	-0.020591534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.51258	17.13416	0.62158
y	12.59814	-11.32631	1.27183
z	-14.23398	12.97554	-1.25844
μ [Debye]			4.81440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1792607	Eh
Final Single Point Energy	-1625.19985223
CPCM Dielectric	-0.03622419	Eh
Nuclear Repulsion	1847.44925162	Eh
Dispersion correction	-0.020591534	Eh

Report data

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