Propetamphos_CONF102_gas

Title:	Propetamphos_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395083
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF102_gas
S	-1.508800	1.151523	1.546299
P	-2.067067	0.101300	0.044768
O	-1.004900	-0.110133	-1.170499
O	3.292936	0.307448	0.416459
O	-2.389245	-1.449462	0.330983
O	2.978458	-1.702629	-0.518680
N	-3.407853	0.672601	-0.733334
C	4.665092	0.013322	0.718217
C	-3.771107	2.084219	-0.745170
C	0.208799	-0.749004	-1.027340
C	5.048535	0.923994	1.868191
C	5.534181	0.231523	-0.508118
C	-2.908880	2.940458	-1.656978
C	1.195551	-0.098527	-0.404963
C	2.556621	-0.619300	-0.199116
C	0.219435	-2.090504	-1.667311
C	-3.185848	-1.794310	1.456681
H	4.743983	-1.029872	1.035611
H	-3.711726	2.449821	0.279242
H	-4.820525	2.144135	-1.038276
H	-3.671110	0.165216	-1.567519
H	4.408446	0.761381	2.734910
H	4.977990	1.974714	1.583989
H	6.077263	0.727327	2.170209
H	6.578596	0.037574	-0.261077
H	5.460104	1.261161	-0.861212
H	5.257938	-0.437776	-1.321057
H	-2.932126	2.580962	-2.686551
H	-3.257773	3.973506	-1.656480
H	-1.871755	2.939412	-1.321499
H	0.996198	0.889641	-0.012737
H	-0.125703	-2.009396	-2.699721
H	-0.475714	-2.752697	-1.148097
H	1.205462	-2.538685	-1.655346
H	-3.255860	-2.879301	1.473391
H	-2.728647	-1.445568	2.383346
H	-4.189406	-1.372294	1.375441

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.915522
P2	N7	1.652130
P2	O5	1.609528
P2	O3	1.627813
O3	C10	1.379027
O4	C8	1.435402
O4	C15	1.334149
O5	C17	1.421511
O6	C15	1.205682
N7	C9	1.457655
N7	H21	1.011241
C8	H18	1.093260
C8	C12	1.518824
C8	C11	1.516177
C9	H20	1.091228
C9	H19	1.089317
C9	C13	1.519202
C10	C16	1.486371
C10	C14	1.335722
C11	H23	1.090761
C11	H24	1.090034
C11	H22	1.089660
C12	H25	1.090618
C12	H26	1.091017
C12	H27	1.088642
C13	H30	1.090035
C13	H29	1.090374
C13	H28	1.090779
C14	C15	1.471764
C14	H31	1.081693
C16	H32	1.091590
C16	H34	1.083171
C16	H33	1.091474
C17	H36	1.090579
C17	H37	1.091708
C17	H35	1.087376

Total SCF energy

	Value	Units
Total Energy	-1488.51151791	Eh
Nuclear Repulsion	1599.33835216	Eh
Electronic Energy	-3087.84987007	Eh
One Electron Energy	-5224.04935711	Eh
Two Electron Energy	2136.19948704	Eh
Potential Energy	-2972.31275283	Eh
Kinetic Energy	1483.80123492	Eh
Virial Ratio	2.00317447
Dispersion correction	-0.016054730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.44018	-10.43233	-0.99215
y	3.80629	-3.82494	-0.01865
z	-2.86886	2.34418	-0.52468
μ [Debye]			2.85315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51151791	Eh
Final Single Point Energy	-1488.52757264
Nuclear Repulsion	1599.33835216	Eh
Dispersion correction	-0.016054730	Eh

Report data

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