Phenthoate_CONF265_water

Title:	Phenthoate_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381500
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_CONF265_water
S	0.964666	-0.933237	0.497499
S	3.622794	0.787249	1.351814
P	2.137310	0.736172	0.132667
O	-1.140441	-2.748005	0.210828
O	1.168825	2.012355	0.130876
O	2.458568	0.609657	-1.427271
O	-1.588635	-2.373438	-1.953541
C	-0.413118	-0.708568	-0.706006
C	-1.435818	0.310963	-0.268434
C	-1.102064	-2.045686	-0.900841
C	-1.794789	1.327424	-1.146557
C	-2.044194	0.242695	0.982217
C	-2.742675	2.272279	-0.777801
C	-2.991710	1.185883	1.348759
C	-3.342580	2.204085	0.471298
C	-1.882897	-3.985861	0.238089
C	-3.359320	-3.740193	0.432862
C	0.679653	2.554252	1.360980
C	3.229443	1.624473	-2.091065
H	0.008042	-0.419738	-1.668857
H	-1.323624	1.386911	-2.119871
H	-1.770492	-0.533213	1.685652
H	-3.007503	3.063478	-1.466795
H	-3.455564	1.126989	2.324530
H	-4.078726	2.941933	0.762041
H	-1.681434	-4.559897	-0.666407
H	-1.464684	-4.529712	1.082176
H	-3.861886	-4.699895	0.554834
H	-3.547869	-3.149616	1.329333
H	-3.811173	-3.235026	-0.419923
H	1.492391	2.993053	1.940010
H	0.178864	1.794201	1.962221
H	-0.036884	3.328798	1.099350
H	4.115711	1.889479	-1.513468
H	2.627223	2.515111	-2.264765
H	3.539386	1.206362	-3.044700

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	P3	2.072468
S1	C8	1.843147
S2	P3	1.922392
P3	O6	1.597692
P3	O5	1.602064
O4	C10	1.315497
O4	C16	1.443701
O5	C18	1.430419
O6	C19	1.436914
O7	C10	1.205135
C8	H20	1.089899
C8	C10	1.516737
C8	C9	1.508916
C9	C12	1.392447
C9	C11	1.390379
C11	H21	1.082994
C11	C13	1.388243
C12	C14	1.386270
C12	H22	1.082482
C13	C15	1.387366
C13	H23	1.082055
C14	C15	1.389166
C14	H24	1.082016
C15	H25	1.082064
C16	C17	1.509342
C16	H26	1.090054
C16	H27	1.087731
C17	H29	1.089951
C17	H28	1.090173
C17	H30	1.089315
C18	H33	1.087105
C18	H31	1.090122
C18	H32	1.090852
C19	H36	1.086417
C19	H34	1.090558
C19	H35	1.089071

Solvation input


CPCM Dielectric	-0.03035322Eh
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	-1906.36078292	Eh
Nuclear Repulsion	2019.14500061	Eh
Electronic Energy	-3925.50578353	Eh
One Electron Energy	-6638.67663947	Eh
Two Electron Energy	2713.17085594	Eh
Potential Energy	-3807.31670014	Eh
Kinetic Energy	1900.95591722	Eh
Virial Ratio	2.00284324
Dispersion correction	-0.019901148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.34137	15.60512	-1.73625
y	0.63324	0.25997	0.89320
z	-0.69333	0.77602	0.08269
μ [Debye]			4.96738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36078292	Eh
Final Single Point Energy	-1906.38068406
CPCM Dielectric	-0.03035322	Eh
Nuclear Repulsion	2019.14500061	Eh
Dispersion correction	-0.019901148	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License