Phenthoate_CONF148_water

Title:	Phenthoate_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381515
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_CONF148_water
S	1.421591	-0.558978	0.768108
S	1.878255	1.428572	-1.988415
P	1.841720	1.306676	-0.067974
O	-1.093930	-2.959322	-0.910200
O	3.207938	1.642975	0.699853
O	0.821359	2.270931	0.690959
O	-0.113378	-2.962965	1.109054
C	-0.011824	-1.000499	-0.282273
C	-1.191077	-0.086265	-0.059037
C	-0.393732	-2.424316	0.067432
C	-1.705566	0.109718	1.220449
C	-1.758985	0.583412	-1.135503
C	-2.765594	0.978764	1.418593
C	-2.824283	1.452918	-0.935369
C	-3.325534	1.656333	0.341380
C	-1.699126	-4.254708	-0.711906
C	-3.021417	-4.136048	0.006306
C	4.447901	1.090923	0.239636
C	0.304562	3.465219	0.091099
H	0.300242	-0.957162	-1.328129
H	-1.267260	-0.400714	2.069447
H	-1.361024	0.436139	-2.131324
H	-3.154661	1.130805	2.416777
H	-3.255040	1.976314	-1.778743
H	-4.148289	2.340967	0.500069
H	-1.836857	-4.645002	-1.718080
H	-1.009175	-4.915445	-0.187049
H	-3.708153	-3.482513	-0.531414
H	-3.479668	-5.123396	0.066503
H	-2.906970	-3.761483	1.023374
H	4.419850	0.000382	0.227095
H	5.212006	1.416963	0.939770
H	4.690682	1.456215	-0.757643
H	1.090350	4.207276	-0.046578
H	-0.440631	3.852204	0.780924
H	-0.166783	3.254529	-0.867540

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	2.087153
S1	C8	1.831098
S2	P3	1.924652
P3	O6	1.595902
P3	O5	1.602875
O4	C16	1.443471
O4	C10	1.316158
O5	C18	1.433202
O6	C19	1.432911
O7	C10	1.205702
C8	H20	1.092281
C8	C10	1.515058
C8	C9	1.508740
C9	C11	1.392908
C9	C12	1.389160
C11	C13	1.384977
C11	H21	1.083259
C12	H22	1.082461
C12	C14	1.389588
C13	C15	1.390331
C13	H23	1.082063
C14	C15	1.386621
C14	H24	1.082023
C15	H25	1.082050
C16	H27	1.089991
C16	H26	1.087973
C16	C17	1.509424
C17	H30	1.089874
C17	H29	1.090171
C17	H28	1.089889
C18	H32	1.086437
C18	H31	1.090974
C18	H33	1.089471
C19	H35	1.086705
C19	H34	1.089526
C19	H36	1.088827

Solvation input


CPCM Dielectric	-0.02815459Eh
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	-1906.35986477	Eh
Nuclear Repulsion	2029.06655772	Eh
Electronic Energy	-3935.42642249	Eh
One Electron Energy	-6659.42765403	Eh
Two Electron Energy	2724.00123154	Eh
Potential Energy	-3807.32765583	Eh
Kinetic Energy	1900.96779106	Eh
Virial Ratio	2.00283649
Dispersion correction	-0.019591995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.42061	12.37567	-1.04494
y	-4.33996	4.53442	0.19446
z	-0.46340	-0.07730	-0.54070
μ [Debye]			3.03112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35986477	Eh
Final Single Point Energy	-1906.37945676
CPCM Dielectric	-0.02815459	Eh
Nuclear Repulsion	2029.06655772	Eh
Dispersion correction	-0.019591995	Eh

Report data

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