Phenthoate_CONF267_gas

Title:	Phenthoate_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381573
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF267_gas
S	0.918542	-0.855760	0.590227
S	3.594473	0.889116	1.396341
P	2.148720	0.757034	0.151570
O	-1.203077	-2.670457	0.225175
O	1.196042	2.044080	0.006310
O	2.501519	0.514011	-1.393502
O	-1.419492	-2.356276	-1.984999
C	-0.422527	-0.635534	-0.650596
C	-1.480483	0.349902	-0.222496
C	-1.062826	-1.989309	-0.903300
C	-1.908602	1.318311	-1.121566
C	-2.064296	0.291382	1.039601
C	-2.899802	2.221391	-0.766853
C	-3.054057	1.193658	1.394155
C	-3.475152	2.161418	0.492467
C	-1.871688	-3.936385	0.177622
C	-3.376205	-3.776987	0.188089
C	0.692751	2.694462	1.166815
C	3.482716	1.326827	-2.032131
H	0.020412	-0.318394	-1.594211
H	-1.459439	1.371493	-2.105227
H	-1.730756	-0.448444	1.755638
H	-3.220042	2.973038	-1.476207
H	-3.498982	1.141467	2.379184
H	-4.247412	2.865839	0.771874
H	-1.541171	-4.501305	-0.695164
H	-1.529313	-4.458654	1.069768
H	-3.844029	-4.760031	0.249636
H	-3.707294	-3.195803	1.048340
H	-3.736351	-3.293622	-0.718293
H	1.507865	3.055099	1.795751
H	0.056010	2.026734	1.749594
H	0.093547	3.532718	0.820569
H	4.390176	1.392774	-1.430177
H	3.100045	2.331188	-2.217928
H	3.715641	0.850382	-2.981073

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	C8	1.840274
S1	P3	2.075298
S2	P3	1.912355
P3	O6	1.603364
P3	O5	1.607851
O4	C10	1.325552
O4	C16	1.432437
O5	C18	1.422347
O6	C19	1.425224
O7	C10	1.196640
C8	H20	1.089579
C8	C10	1.518733
C8	C9	1.507854
C9	C11	1.389039
C9	C12	1.391816
C11	H21	1.082666
C11	C13	1.387030
C12	H22	1.082266
C12	C14	1.385438
C13	C15	1.385825
C13	H23	1.081994
C14	C15	1.388136
C14	H24	1.082111
C15	H25	1.081972
C16	H26	1.090931
C16	C17	1.512973
C16	H27	1.088995
C17	H28	1.090423
C17	H30	1.088520
C17	H29	1.089691
C18	H33	1.087016
C18	H31	1.090885
C18	H32	1.091298
C19	H34	1.090954
C19	H35	1.090733
C19	H36	1.087081

Total SCF energy

	Value	Units
Total Energy	-1906.34961351	Eh
Nuclear Repulsion	2015.72538615	Eh
Electronic Energy	-3922.07499966	Eh
One Electron Energy	-6631.24147321	Eh
Two Electron Energy	2709.16647355	Eh
Potential Energy	-3807.36955081	Eh
Kinetic Energy	1901.01993730	Eh
Virial Ratio	2.00280359
Dispersion correction	-0.019438978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85023	15.60776	-1.24248
y	-0.19530	0.67422	0.47893
z	-1.79376	1.71634	-0.07742
μ [Debye]			3.39034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.34961351	Eh
Final Single Point Energy	-1906.36905249
Nuclear Repulsion	2015.72538615	Eh
Dispersion correction	-0.019438978	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License