Phosphamidon_Z_CONF93_water

Title:	Phosphamidon_Z_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395831
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_CONF93_water
Cl	-0.596440	-0.157771	-2.385447
P	2.530145	0.313713	-0.248587
O	1.316764	1.255567	-0.731539
O	-3.049359	1.545285	-0.674035
O	3.020457	1.092196	1.042633
O	1.853544	-0.989893	0.353312
O	3.502706	0.107655	-1.337832
N	-2.798741	-0.564676	0.113777
C	-4.199886	-0.627484	0.522399
C	-1.923397	-1.673659	0.483405
C	-2.348547	0.564064	-0.443826
C	-4.507401	0.086363	1.827627
C	-1.374751	-1.595873	1.895773
C	-0.906357	0.588641	-0.856177
C	0.052855	1.213443	-0.182093
C	-0.125732	1.923126	1.111065
C	4.129977	0.590428	1.807123
C	1.843422	-2.237059	-0.361090
H	-4.815361	-0.220213	-0.279566
H	-4.460478	-1.681557	0.605860
H	-2.499148	-2.590439	0.357489
H	-1.102698	-1.743954	-0.227331
H	-5.576156	0.017678	2.031986
H	-3.981276	-0.362331	2.668560
H	-4.247375	1.142982	1.786475
H	-0.806281	-0.680418	2.056286
H	-2.165909	-1.640009	2.643041
H	-0.707551	-2.440757	2.071962
H	0.265838	2.938297	1.034628
H	-1.171713	1.986733	1.399482
H	0.410426	1.420409	1.917172
H	4.312857	1.310742	2.598990
H	5.023092	0.501770	1.189805
H	3.893723	-0.376734	2.249617
H	1.296110	-2.939874	0.258151
H	2.855970	-2.604389	-0.510219
H	1.343949	-2.145133	-1.323210

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	1.729695
P2	O6	1.587281
P2	O7	1.474717
P2	O3	1.610163
P2	O5	1.585462
O3	C15	1.378815
O4	C11	1.227570
O5	C17	1.437794
O6	C18	1.437322
N8	C9	1.460864
N8	C10	1.460375
N8	C11	1.337030
C9	H20	1.089010
C9	H19	1.089875
C9	C12	1.519132
C10	H22	1.087949
C10	H21	1.089876
C10	C13	1.517184
C11	C14	1.500183
C12	H24	1.088716
C12	H25	1.088922
C12	H23	1.090283
C13	H28	1.090884
C13	H26	1.089486
C13	H27	1.089169
C14	C15	1.328478
C15	C16	1.485867
C16	H31	1.090870
C16	H29	1.090753
C16	H30	1.086879
C17	H33	1.089310
C17	H32	1.085979
C17	H34	1.089504
C18	H35	1.084877
C18	H36	1.087393
C18	H37	1.087933

Solvation input


CPCM Dielectric	-0.04925676Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17197971	Eh
Nuclear Repulsion	1858.46355205	Eh
Electronic Energy	-3483.63553177	Eh
One Electron Energy	-5929.30388733	Eh
Two Electron Energy	2445.66835556	Eh
Potential Energy	-3245.28904394	Eh
Kinetic Energy	1620.11706422	Eh
Virial Ratio	2.00312009
Dispersion correction	-0.021702621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.74198	12.59029	-0.15170
y	-10.56387	7.78139	-2.78247
z	25.57675	-22.15447	3.42228
μ [Debye]			11.21770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17197971	Eh
Final Single Point Energy	-1625.19368233
CPCM Dielectric	-0.04925676	Eh
Nuclear Repulsion	1858.46355205	Eh
Dispersion correction	-0.021702621	Eh

Report data

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