Phenthoate_CONF144_water

Title:	Phenthoate_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381517
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_CONF144_water
S	1.106174	-0.738042	0.060581
S	1.542402	2.297563	-1.435701
P	1.702661	1.270237	0.178278
O	-0.737211	-2.807254	-0.445621
O	3.165891	1.078738	0.803352
O	0.911361	1.945128	1.385788
O	-1.639698	-2.001233	-2.325371
C	-0.432170	-0.510573	-0.912249
C	-1.481861	0.264686	-0.156332
C	-0.991734	-1.859710	-1.318681
C	-1.923222	-0.151917	1.097845
C	-2.020055	1.412463	-0.725779
C	-2.888517	0.577944	1.772821
C	-2.986220	2.143671	-0.046736
C	-3.422110	1.728204	1.202777
C	-1.287430	-4.122457	-0.682867
C	-0.873748	-5.003898	0.465140
C	4.267152	0.666191	-0.016073
C	0.897685	1.397089	2.711812
H	-0.170516	0.020565	-1.829487
H	-1.505877	-1.037945	1.560415
H	-1.676099	1.742366	-1.697817
H	-3.224009	0.248960	2.747488
H	-3.393909	3.039661	-0.495903
H	-4.171604	2.299377	1.734964
H	-2.373259	-4.048496	-0.751285
H	-0.906923	-4.504430	-1.630447
H	0.210542	-5.081735	0.544939
H	-1.270622	-4.644330	1.413979
H	-1.267336	-6.005680	0.298935
H	4.172775	-0.382307	-0.298724
H	5.166537	0.795134	0.579852
H	4.340343	1.280035	-0.914299
H	1.814891	1.653843	3.239513
H	0.773202	0.313530	2.702327
H	0.049195	1.842810	3.223781

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	1.834296
S1	P3	2.098293
S2	P3	1.919898
P3	O6	1.593648
P3	O5	1.602633
O4	C16	1.445263
O4	C10	1.313337
O5	C18	1.433328
O6	C19	1.434877
O7	C10	1.205533
C8	H20	1.091740
C8	C10	1.516070
C8	C9	1.508074
C9	C12	1.389717
C9	C11	1.393312
C11	H21	1.083141
C11	C13	1.385671
C12	C14	1.388971
C12	H22	1.082589
C13	H23	1.082017
C13	C15	1.390241
C14	C15	1.387046
C14	H24	1.082016
C15	H25	1.082221
C16	C17	1.505321
C16	H26	1.090493
C16	H27	1.090228
C17	H28	1.090005
C17	H29	1.089538
C17	H30	1.089083
C18	H32	1.086575
C18	H31	1.090021
C18	H33	1.090400
C19	H34	1.088879
C19	H36	1.086607
C19	H35	1.090727

Solvation input


CPCM Dielectric	-0.03206676Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.36047438	Eh
Nuclear Repulsion	2027.77466681	Eh
Electronic Energy	-3934.13514120	Eh
One Electron Energy	-6656.41257269	Eh
Two Electron Energy	2722.27743150	Eh
Potential Energy	-3807.31976834	Eh
Kinetic Energy	1900.95929395	Eh
Virial Ratio	2.00284129
Dispersion correction	-0.019243368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.95986	5.40563	0.44577
y	-13.21844	11.45043	-1.76800
z	9.49678	-7.16124	2.33554
μ [Debye]			7.53131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36047438	Eh
Final Single Point Energy	-1906.37971775
CPCM Dielectric	-0.03206676	Eh
Nuclear Repulsion	2027.77466681	Eh
Dispersion correction	-0.019243368	Eh

Report data

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