Phosphamidon_Z_CONF5_gas

Title:	Phosphamidon_Z_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381052
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_CONF5_gas
Cl	-0.306439	-1.725667	1.293225
P	2.335246	0.067889	-0.699950
O	1.523820	0.445777	0.660788
O	-2.679260	0.849762	1.778313
O	3.110458	1.390193	-1.110861
O	3.509758	-0.823955	-0.108570
O	1.482928	-0.471351	-1.761897
N	-2.932121	-0.316121	-0.144327
C	-4.363665	-0.059653	-0.153581
C	-2.372272	-0.982861	-1.308771
C	-2.205096	0.190606	0.875236
C	-4.720054	1.290085	-0.759088
C	-2.670914	-2.474049	-1.351062
C	-0.733010	-0.111008	0.852260
C	0.199429	0.794859	0.581053
C	-0.065799	2.201270	0.167683
C	4.062340	2.026286	-0.267538
C	3.251709	-2.131279	0.399234
H	-4.841158	-0.860972	-0.719546
H	-4.743388	-0.124636	0.865078
H	-2.778132	-0.499035	-2.202489
H	-1.296252	-0.818015	-1.349265
H	-4.311557	2.104188	-0.162663
H	-4.342495	1.385803	-1.778174
H	-5.802660	1.414402	-0.796273
H	-3.741838	-2.678737	-1.374054
H	-2.235190	-2.913319	-2.248189
H	-2.248497	-2.982238	-0.486486
H	0.212809	2.353193	-0.877832
H	-1.110384	2.474419	0.286097
H	0.527508	2.888930	0.771809
H	4.963215	1.421834	-0.163447
H	3.653623	2.231740	0.723418
H	4.321144	2.969262	-0.742799
H	4.208387	-2.645015	0.449562
H	2.581829	-2.689631	-0.255247
H	2.815876	-2.077876	1.396362

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	1.727292
P2	O7	1.464567
P2	O6	1.588897
P2	O3	1.628748
P2	O5	1.586912
O3	C15	1.371943
O4	C11	1.214441
O5	C17	1.421931
O6	C18	1.426026
N8	C10	1.453927
N8	C9	1.454366
N8	C11	1.350869
C9	H20	1.089072
C9	C12	1.521658
C9	H19	1.091067
C10	H22	1.089327
C10	C13	1.521387
C10	H21	1.094323
C11	C14	1.502843
C12	H24	1.090985
C12	H25	1.090355
C12	H23	1.088741
C13	H27	1.089794
C13	H26	1.090552
C13	H28	1.088202
C14	C15	1.328003
C15	C16	1.489702
C16	H31	1.090806
C16	H29	1.092614
C16	H30	1.086181
C17	H32	1.089850
C17	H34	1.087224
C17	H33	1.091446
C18	H37	1.089526
C18	H35	1.087056
C18	H36	1.090340

Total SCF energy

	Value	Units
Total Energy	-1625.15705847	Eh
Nuclear Repulsion	1836.78683138	Eh
Electronic Energy	-3461.94388985	Eh
One Electron Energy	-5886.08386672	Eh
Two Electron Energy	2424.13997686	Eh
Potential Energy	-3245.31861180	Eh
Kinetic Energy	1620.16155333	Eh
Virial Ratio	2.00308334
Dispersion correction	-0.019852584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.97191	15.73130	0.75939
y	4.80922	-4.77163	0.03759
z	-8.88968	8.58336	-0.30631
μ [Debye]			2.08353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15705847	Eh
Final Single Point Energy	-1625.17691105
Nuclear Repulsion	1836.78683138	Eh
Dispersion correction	-0.019852584	Eh

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