Phosphamidon_Z_CONF17_gas

Title:	Phosphamidon_Z_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381060
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_CONF17_gas
Cl	-0.346859	1.954480	-0.893226
P	2.227570	-0.198422	-0.224220
O	1.462313	0.556130	0.983466
O	-2.871677	1.482008	1.392121
O	2.954927	1.027986	-0.913321
O	3.457066	-0.911678	0.507818
O	1.381375	-1.080132	-1.042173
N	-2.855099	-0.208802	-0.114730
C	-4.289977	-0.403374	0.010336
C	-2.151638	-1.055540	-1.064874
C	-2.273211	0.767277	0.615547
C	-5.087253	0.502516	-0.915324
C	-1.804013	-2.424769	-0.505800
C	-0.791260	0.925379	0.415708
C	0.119932	0.363264	1.199580
C	-0.184439	-0.489313	2.382433
C	3.688748	0.837570	-2.117410
C	3.257511	-2.142782	1.187062
H	-4.502751	-1.451288	-0.210098
H	-4.584651	-0.233252	1.045092
H	-2.788287	-1.159589	-1.947414
H	-1.240872	-0.571998	-1.408426
H	-4.811591	0.349340	-1.959476
H	-6.154276	0.299232	-0.820612
H	-4.921219	1.549497	-0.667550
H	-1.105495	-2.336989	0.324686
H	-2.686827	-2.962057	-0.157102
H	-1.322678	-3.029210	-1.273565
H	0.184740	-1.507147	2.234985
H	0.306732	-0.085380	3.269181
H	-1.249696	-0.541594	2.590481
H	3.076530	0.366633	-2.887080
H	4.581226	0.233756	-1.946218
H	3.991972	1.824131	-2.458283
H	2.750564	-2.874708	0.557136
H	2.681666	-1.997905	2.103968
H	4.240467	-2.522853	1.454856

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	1.723325
P2	O7	1.470546
P2	O6	1.598835
P2	O5	1.583662
P2	O3	1.616624
O3	C15	1.373277
O4	C11	1.213289
O5	C17	1.422878
O6	C18	1.420145
N8	C9	1.453401
N8	C11	1.350788
N8	C10	1.454165
C9	H20	1.089263
C9	C12	1.520898
C9	H19	1.091782
C10	C13	1.519274
C10	H21	1.093172
C10	H22	1.086893
C11	C14	1.503699
C12	H25	1.088636
C12	H24	1.090336
C12	H23	1.090736
C13	H27	1.090701
C13	H26	1.088733
C13	H28	1.089264
C14	C15	1.326914
C15	C16	1.489520
C16	H30	1.091207
C16	H29	1.092712
C16	H31	1.086641
C17	H34	1.086941
C17	H32	1.090406
C17	H33	1.091061
C18	H36	1.092384
C18	H37	1.087368
C18	H35	1.090650

Total SCF energy

	Value	Units
Total Energy	-1625.15455746	Eh
Nuclear Repulsion	1853.89098490	Eh
Electronic Energy	-3479.04554236	Eh
One Electron Energy	-5920.42138730	Eh
Two Electron Energy	2441.37584493	Eh
Potential Energy	-3245.32882329	Eh
Kinetic Energy	1620.17426583	Eh
Virial Ratio	2.00307392
Dispersion correction	-0.020224919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.68628	14.50869	0.82241
y	-19.26378	17.69098	-1.57280
z	0.07225	-0.42236	-0.35010
μ [Debye]			4.59822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15455746	Eh
Final Single Point Energy	-1625.17478238
Nuclear Repulsion	1853.8909849	Eh
Dispersion correction	-0.020224919	Eh

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