Phosphamidon_E_CONF91_water

Title:	Phosphamidon_E_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381084
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_CONF91_water
Cl	-2.467687	-2.206764	0.699323
P	2.239772	-0.229748	0.039184
O	0.756756	-0.375208	-0.583263
O	-1.040116	0.737796	1.785169
O	3.114163	-0.652682	-1.215026
O	2.453866	1.338519	0.092095
O	2.450836	-0.976081	1.295412
N	-2.282663	1.088137	-0.074692
C	-2.518384	2.486177	0.271447
C	-2.820410	0.636058	-1.352309
C	-1.513838	0.343460	0.722292
C	-1.410069	3.398816	-0.224158
C	-4.307793	0.335017	-1.304316
C	-1.236406	-1.068779	0.295318
C	-0.085306	-1.428870	-0.262503
C	0.366611	-2.786519	-0.651045
C	4.548269	-0.626730	-1.109460
C	2.263715	2.088817	1.302990
H	-3.468642	2.779901	-0.173862
H	-2.642270	2.577858	1.349247
H	-2.621551	1.417286	-2.088743
H	-2.269488	-0.239347	-1.690310
H	-0.448468	3.148201	0.224451
H	-1.304945	3.341029	-1.308212
H	-1.638639	4.433358	0.032389
H	-4.891147	1.209878	-1.015383
H	-4.648776	0.024382	-2.291906
H	-4.531187	-0.468642	-0.603720
H	1.182186	-3.125583	-0.009198
H	-0.436339	-3.514581	-0.574167
H	0.730447	-2.785215	-1.678917
H	4.894583	-1.270105	-0.301160
H	4.909588	0.388639	-0.948621
H	4.937383	-0.998496	-2.052602
H	2.862244	1.681307	2.116130
H	1.215450	2.104503	1.593322
H	2.592467	3.101985	1.090692

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	1.724611
P2	O6	1.583697
P2	O3	1.614910
P2	O7	1.476370
P2	O5	1.586340
O3	C15	1.386419
O4	C11	1.228666
O5	C17	1.438220
O6	C18	1.437140
N8	C9	1.459415
N8	C11	1.334473
N8	C10	1.458030
C9	H19	1.089754
C9	H20	1.088764
C9	C12	1.518847
C10	H22	1.088161
C10	C13	1.518301
C10	H21	1.091878
C11	C14	1.501231
C12	H23	1.090291
C12	H24	1.090671
C12	H25	1.090109
C13	H28	1.089315
C13	H27	1.089999
C13	H26	1.090489
C14	C15	1.328857
C15	C16	1.482702
C16	H30	1.086606
C16	H31	1.090367
C16	H29	1.091831
C17	H33	1.089676
C17	H34	1.085881
C17	H32	1.089593
C18	H37	1.086120
C18	H35	1.088806
C18	H36	1.087841

Solvation input


CPCM Dielectric	-0.04360145Eh
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	-1625.17186543	Eh
Nuclear Repulsion	1840.08231588	Eh
Electronic Energy	-3465.25418131	Eh
One Electron Energy	-5894.13696863	Eh
Two Electron Energy	2428.88278732	Eh
Potential Energy	-3245.27328333	Eh
Kinetic Energy	1620.10141790	Eh
Virial Ratio	2.00312971
Dispersion correction	-0.019746150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.16160	3.05981	-0.10179
y	16.88365	-15.77491	1.10873
z	-9.33320	6.61335	-2.71985
μ [Debye]			7.47013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17186543	Eh
Final Single Point Energy	-1625.19161158
CPCM Dielectric	-0.04360145	Eh
Nuclear Repulsion	1840.08231588	Eh
Dispersion correction	-0.019746150	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License