Phosphamidon_Z_CONF143_water

Title:	Phosphamidon_Z_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395882
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_CONF143_water
Cl	-0.665767	0.013479	2.173108
P	2.739348	0.322887	-0.263373
O	1.299876	-0.305795	0.097823
O	-2.539208	1.931874	0.152861
O	3.637276	-0.291851	0.886487
O	3.146243	-0.543016	-1.524930
O	2.757106	1.792255	-0.411268
N	-3.176154	-0.220196	-0.156698
C	-4.552437	0.154735	-0.459834
C	-2.892672	-1.650782	-0.109353
C	-2.283836	0.730610	0.130525
C	-5.413802	0.264164	0.785174
C	-2.602934	-2.252419	-1.470609
C	-0.899763	0.271626	0.479424
C	0.098160	0.142924	-0.388563
C	-0.005798	0.388901	-1.851966
C	3.680154	0.328290	2.181950
C	4.322910	-0.218390	-2.284953
H	-4.558750	1.090701	-1.016197
H	-4.955997	-0.604805	-1.129742
H	-2.065686	-1.844967	0.570348
H	-3.762897	-2.135637	0.336343
H	-5.063875	1.057796	1.445299
H	-6.443190	0.489453	0.506276
H	-5.418850	-0.670399	1.347468
H	-3.417041	-2.070514	-2.173154
H	-1.686122	-1.849143	-1.899062
H	-2.482194	-3.331680	-1.376422
H	-1.025265	0.616446	-2.152009
H	0.615177	1.235615	-2.151017
H	0.323813	-0.485297	-2.414085
H	4.059526	1.346860	2.116452
H	4.356501	-0.267595	2.787789
H	2.694203	0.332861	2.646790
H	5.223486	-0.360927	-1.688889
H	4.284493	0.806212	-2.651863
H	4.342588	-0.899888	-3.130218

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	1.729150
P2	O7	1.476899
P2	O6	1.583312
P2	O5	1.583147
P2	O3	1.611764
O3	C15	1.371875
O4	C11	1.228311
O5	C17	1.436885
O6	C18	1.437902
N8	C11	1.335201
N8	C9	1.458293
N8	C10	1.459171
C9	H19	1.088858
C9	C12	1.517883
C9	H20	1.090201
C10	H21	1.087937
C10	H22	1.091339
C10	C13	1.516223
C11	C14	1.499351
C12	H23	1.089984
C12	H24	1.090036
C12	H25	1.090692
C13	H28	1.090070
C13	H26	1.090610
C13	H27	1.089380
C14	C15	1.328840
C15	C16	1.487569
C16	H30	1.091772
C16	H31	1.090341
C16	H29	1.086791
C17	H32	1.088898
C17	H34	1.090044
C17	H33	1.086078
C18	H37	1.085956
C18	H35	1.089333
C18	H36	1.088994

Solvation input


CPCM Dielectric	-0.04673605Eh
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	-1625.17341036	Eh
Nuclear Repulsion	1795.17521214	Eh
Electronic Energy	-3420.34862250	Eh
One Electron Energy	-5803.62666364	Eh
Two Electron Energy	2383.27804114	Eh
Potential Energy	-3245.28723697	Eh
Kinetic Energy	1620.11382661	Eh
Virial Ratio	2.00312298
Dispersion correction	-0.018645818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.90803	16.04851	0.14048
y	-8.34239	5.31806	-3.02433
z	-12.51372	11.40241	-1.11131
μ [Debye]			8.19756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17341036	Eh
Final Single Point Energy	-1625.19205618
CPCM Dielectric	-0.04673605	Eh
Nuclear Repulsion	1795.17521214	Eh
Dispersion correction	-0.018645818	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License