Phenthoate_CONF164_water

Title:	Phenthoate_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381512
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_CONF164_water
S	0.866563	-0.642445	0.860079
S	1.816282	1.131575	-1.897377
P	1.733077	1.067727	0.022373
O	-0.527413	-3.131741	-0.189209
O	3.123201	1.074528	0.817891
O	0.979321	2.268356	0.754437
O	-2.358431	-2.182944	0.669497
C	-0.607977	-0.789066	-0.233451
C	-1.545686	0.377433	-0.135761
C	-1.278294	-2.103604	0.143459
C	-1.996095	0.859432	1.090618
C	-1.989140	0.980027	-1.307187
C	-2.881448	1.923796	1.139506
C	-2.880470	2.044661	-1.258802
C	-3.327393	2.519025	-0.035446
C	-1.020583	-4.456923	0.102122
C	-0.035562	-5.445683	-0.462546
C	4.213991	0.245011	0.399201
C	0.570172	3.455665	0.062675
H	-0.233562	-0.883020	-1.256908
H	-1.646689	0.413493	2.013380
H	-1.638401	0.615130	-2.264488
H	-3.224781	2.292370	2.097126
H	-3.218041	2.504303	-2.178336
H	-4.017790	3.351329	0.006045
H	-1.120750	-4.570720	1.182726
H	-2.005391	-4.585178	-0.349292
H	-0.390798	-6.454457	-0.253787
H	0.059918	-5.344669	-1.543483
H	0.950468	-5.339041	-0.011006
H	5.042403	0.464499	1.066303
H	4.506709	0.470690	-0.625833
H	3.962015	-0.812908	0.478594
H	1.431826	4.062922	-0.211492
H	-0.055710	4.009395	0.757548
H	-0.005999	3.217073	-0.829923

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	2.092196
S1	C8	1.841623
S2	P3	1.922613
P3	O6	1.595486
P3	O5	1.601668
O4	C16	1.443675
O4	C10	1.315886
O5	C18	1.432907
O6	C19	1.433750
O7	C10	1.204038
C8	C9	1.499854
C8	C10	1.522956
C8	H20	1.093836
C9	C12	1.389968
C9	C11	1.392550
C11	C13	1.385320
C11	H21	1.082791
C12	H22	1.082863
C12	C14	1.389336
C13	H23	1.082017
C13	C15	1.390567
C14	C15	1.386132
C14	H24	1.082020
C15	H25	1.082173
C16	H26	1.091187
C16	H27	1.090904
C16	C17	1.505577
C17	H28	1.089678
C17	H29	1.089837
C17	H30	1.089732
C18	H32	1.089637
C18	H33	1.090407
C18	H31	1.086032
C19	H35	1.086827
C19	H34	1.089209
C19	H36	1.088867

Solvation input


CPCM Dielectric	-0.03006371Eh
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	-1906.35923948	Eh
Nuclear Repulsion	2017.41381074	Eh
Electronic Energy	-3923.77305022	Eh
One Electron Energy	-6636.03738929	Eh
Two Electron Energy	2712.26433907	Eh
Potential Energy	-3807.31885120	Eh
Kinetic Energy	1900.95961172	Eh
Virial Ratio	2.00284047
Dispersion correction	-0.018951291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.30427	3.94239	0.63812
y	-7.45504	7.13949	-0.31554
z	-1.40570	1.22562	-0.18008
μ [Debye]			1.86643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35923948	Eh
Final Single Point Energy	-1906.37819077
CPCM Dielectric	-0.03006371	Eh
Nuclear Repulsion	2017.41381074	Eh
Dispersion correction	-0.018951291	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License