Phosphamidon_Z_CONF177_gas

Title:	Phosphamidon_Z_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381059
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_CONF177_gas
Cl	-0.522581	-0.438687	2.206683
P	2.590216	0.227157	-0.446507
O	1.421729	0.822281	0.491200
O	-2.873927	1.685148	0.777916
O	3.657960	-0.218223	0.642645
O	1.938275	-1.154867	-0.896239
O	3.082152	1.105857	-1.515791
N	-2.920198	-0.385718	-0.133550
C	-4.348283	-0.297590	-0.392425
C	-2.243774	-1.601445	-0.550867
C	-2.307787	0.656168	0.474632
C	-5.183248	-0.782338	0.782917
C	-1.773304	-1.559142	-1.996286
C	-0.846961	0.466311	0.773696
C	0.134681	1.005934	0.058721
C	-0.067636	1.846026	-1.157018
C	4.581973	0.733696	1.163019
C	2.455312	-1.864669	-2.016986
H	-4.604459	0.732743	-0.634308
H	-4.562912	-0.893969	-1.281770
H	-1.400209	-1.809453	0.103756
H	-2.939866	-2.431213	-0.407034
H	-4.943647	-1.813444	1.046496
H	-5.013736	-0.158310	1.658808
H	-6.245246	-0.739848	0.539819
H	-1.010571	-0.793659	-2.134536
H	-1.338485	-2.517881	-2.281159
H	-2.593184	-1.348859	-2.683986
H	-1.118015	2.077650	-1.308930
H	0.471467	2.787889	-1.053419
H	0.311640	1.360332	-2.057545
H	5.328570	0.175787	1.722234
H	4.084068	1.430557	1.838366
H	5.072889	1.293156	0.366375
H	3.401623	-2.347603	-1.770745
H	2.601382	-1.209915	-2.876102
H	1.725082	-2.629839	-2.269253

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	1.725600
P2	O6	1.592883
P2	O5	1.588928
P2	O7	1.468837
P2	O3	1.612088
O3	C15	1.370131
O4	C11	1.212970
O5	C17	1.425040
O6	C18	1.423805
N8	C11	1.352945
N8	C9	1.454032
N8	C10	1.452479
C9	C12	1.521044
C9	H19	1.088908
C9	H20	1.092093
C10	H21	1.087842
C10	H22	1.092587
C10	C13	1.520647
C11	C14	1.503163
C12	H24	1.088729
C12	H25	1.090294
C12	H23	1.090900
C13	H27	1.090596
C13	H28	1.090575
C13	H26	1.089421
C14	C15	1.328911
C15	C16	1.491546
C16	H30	1.090170
C16	H31	1.091191
C16	H29	1.086289
C17	H33	1.090696
C17	H34	1.090246
C17	H32	1.086918
C18	H36	1.090009
C18	H37	1.087364
C18	H35	1.090580

Total SCF energy

	Value	Units
Total Energy	-1625.15446644	Eh
Nuclear Repulsion	1826.03493090	Eh
Electronic Energy	-3451.18939734	Eh
One Electron Energy	-5864.43110545	Eh
Two Electron Energy	2413.24170810	Eh
Potential Energy	-3245.32504351	Eh
Kinetic Energy	1620.17057707	Eh
Virial Ratio	2.00307615
Dispersion correction	-0.019583632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.93692	14.24208	0.30516
y	-7.67590	6.14527	-1.53063
z	-15.56439	14.71847	-0.84592
μ [Debye]			4.51234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15446644	Eh
Final Single Point Energy	-1625.17405007
Nuclear Repulsion	1826.0349309	Eh
Dispersion correction	-0.019583632	Eh

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