Phosphamidon_Z_CONF107_gas

Title:	Phosphamidon_Z_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381080
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_CONF107_gas
Cl	-0.560305	-1.737515	1.288052
P	2.544214	0.225478	-0.603841
O	1.418025	0.193208	0.548416
O	-2.637193	1.151879	1.606240
O	3.281416	1.599018	-0.227460
O	3.522883	-0.928537	-0.127373
O	2.093497	0.092043	-1.990645
N	-3.146015	-0.242992	-0.095834
C	-4.536804	0.181126	-0.060446
C	-2.746158	-1.099916	-1.197886
C	-2.293701	0.322173	0.788448
C	-4.777621	1.477556	-0.818745
C	-3.211714	-2.539710	-1.044979
C	-0.861677	-0.128201	0.735124
C	0.145738	0.673071	0.399177
C	0.003588	2.068570	-0.103441
C	4.264380	2.114113	-1.119764
C	3.917843	-1.102021	1.228601
H	-5.140480	-0.621182	-0.487598
H	-4.848703	0.290432	0.977186
H	-3.148203	-0.675752	-2.123511
H	-1.662897	-1.068419	-1.306458
H	-4.244807	2.304731	-0.353147
H	-4.455378	1.401080	-1.858161
H	-5.839865	1.723401	-0.820701
H	-2.888783	-3.128939	-1.903200
H	-2.794341	-2.991079	-0.146887
H	-4.298180	-2.615250	-0.989097
H	0.323287	2.136369	-1.145049
H	-1.022738	2.416125	-0.038415
H	0.623383	2.746472	0.483959
H	5.141396	1.465959	-1.163679
H	4.565431	3.084264	-0.733482
H	3.865044	2.235520	-2.126714
H	4.292597	-0.175487	1.666785
H	4.716742	-1.839549	1.231048
H	3.088660	-1.472523	1.830957

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	1.728134
P2	O6	1.586369
P2	O3	1.611533
P2	O7	1.464301
P2	O5	1.603665
O3	C15	1.367938
O4	C11	1.214571
O5	C17	1.423990
O6	C18	1.422939
N8	C9	1.454449
N8	C10	1.452144
N8	C11	1.351963
C9	C12	1.521099
C9	H20	1.088994
C9	H19	1.091138
C10	C13	1.520898
C10	H22	1.089144
C10	H21	1.094686
C11	C14	1.502123
C12	H24	1.090905
C12	H25	1.090324
C12	H23	1.088527
C13	H28	1.090522
C13	H27	1.088349
C13	H26	1.089963
C14	C15	1.330332
C15	C16	1.490050
C16	H31	1.090292
C16	H29	1.091674
C16	H30	1.085527
C17	H33	1.086756
C17	H32	1.091416
C17	H34	1.090026
C18	H35	1.091289
C18	H37	1.089793
C18	H36	1.087287

Total SCF energy

	Value	Units
Total Energy	-1625.15550186	Eh
Nuclear Repulsion	1800.87911492	Eh
Electronic Energy	-3426.03461678	Eh
One Electron Energy	-5814.22807729	Eh
Two Electron Energy	2388.19346051	Eh
Potential Energy	-3245.32143734	Eh
Kinetic Energy	1620.16593548	Eh
Virial Ratio	2.00307966
Dispersion correction	-0.018558710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.44117	15.09465	0.65348
y	6.81467	-6.63242	0.18225
z	-9.59750	9.27724	-0.32026
μ [Debye]			1.90689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15550186	Eh
Final Single Point Energy	-1625.17406057
Nuclear Repulsion	1800.87911492	Eh
Dispersion correction	-0.018558710	Eh

Report data

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