Phosphamidon_Z_CONF13_gas

Title:	Phosphamidon_Z_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381075
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_CONF13_gas
Cl	-0.350842	-1.440282	1.091323
P	2.266344	0.211410	-0.516311
O	1.510795	0.783377	0.791544
O	-2.770034	1.084469	1.710865
O	3.516914	1.209438	-0.501227
O	2.843863	-1.201386	-0.069432
O	1.481694	0.153440	-1.753125
N	-2.882316	0.105261	-0.325077
C	-4.324235	0.300668	-0.370520
C	-2.239272	-0.454755	-1.503080
C	-2.230291	0.513895	0.784552
C	-5.105051	-0.698463	0.469628
C	-2.581851	-1.915133	-1.747786
C	-0.758709	0.218486	0.828978
C	0.186619	1.143260	0.715207
C	-0.043344	2.594522	0.486769
C	4.480045	1.110899	-1.544772
C	3.440101	-1.418299	1.203331
H	-4.558745	1.315928	-0.046560
H	-4.624771	0.225612	-1.416849
H	-2.543082	0.143494	-2.367389
H	-1.160247	-0.332593	-1.429896
H	-4.897681	-1.724286	0.165864
H	-4.860633	-0.596516	1.525047
H	-6.175691	-0.524454	0.356422
H	-2.039234	-2.278188	-2.620491
H	-2.300358	-2.531418	-0.895529
H	-3.645755	-2.060642	-1.939046
H	0.308293	2.880249	-0.507177
H	-1.091547	2.864043	0.576467
H	0.516665	3.180483	1.216556
H	5.028538	0.167834	-1.496531
H	5.181154	1.930513	-1.408460
H	4.014623	1.199171	-2.527170
H	2.689056	-1.399436	1.992804
H	4.211983	-0.679185	1.426161
H	3.898095	-2.403924	1.172544

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	1.728205
P2	O3	1.615081
P2	O6	1.590353
P2	O7	1.465860
P2	O5	1.600066
O3	C15	1.374331
O4	C11	1.214468
O5	C17	1.423488
O6	C18	1.422138
N8	C9	1.455809
N8	C11	1.350331
N8	C10	1.454240
C9	H19	1.091191
C9	H20	1.091219
C9	C12	1.521113
C10	H22	1.088382
C10	C13	1.519850
C10	H21	1.094181
C11	C14	1.501597
C12	H23	1.089765
C12	H25	1.090580
C12	H24	1.088137
C13	H27	1.088755
C13	H28	1.090708
C13	H26	1.089888
C14	C15	1.327327
C15	C16	1.487020
C16	H31	1.090665
C16	H29	1.092345
C16	H30	1.086010
C17	H33	1.087153
C17	H34	1.090649
C17	H32	1.092036
C18	H37	1.087273
C18	H35	1.089813
C18	H36	1.091671

Total SCF energy

	Value	Units
Total Energy	-1625.15486771	Eh
Nuclear Repulsion	1842.96181145	Eh
Electronic Energy	-3468.11667916	Eh
One Electron Energy	-5898.59904666	Eh
Two Electron Energy	2430.48236750	Eh
Potential Energy	-3245.33104903	Eh
Kinetic Energy	1620.17618132	Eh
Virial Ratio	2.00307293
Dispersion correction	-0.019550498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.79545	13.93921	1.14375
y	0.89960	-0.97135	-0.07175
z	-8.95661	8.33618	-0.62043
μ [Debye]			3.31240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15486771	Eh
Final Single Point Energy	-1625.17441821
Nuclear Repulsion	1842.96181145	Eh
Dispersion correction	-0.019550498	Eh

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