Phenthoate_CONF168_water

Title:	Phenthoate_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381510
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_CONF168_water
S	1.379993	-0.399532	0.974128
S	1.921868	1.117863	-2.047591
P	1.837834	1.307878	-0.134023
O	-1.297000	-2.935617	-0.237763
O	3.193701	1.744442	0.602146
O	0.818714	2.395873	0.438524
O	-0.073255	-2.749155	1.628500
C	-0.033641	-0.994856	-0.025372
C	-1.197242	-0.036289	-0.030608
C	-0.451557	-2.327205	0.564535
C	-1.769111	0.394267	1.164126
C	-1.701368	0.429084	-1.238273
C	-2.825297	1.290168	1.146536
C	-2.761618	1.326709	-1.254610
C	-3.321805	1.762094	-0.063445
C	-1.855583	-4.197994	0.186613
C	-2.739794	-4.702381	-0.923555
C	4.435834	1.112040	0.271278
C	0.306052	3.465743	-0.366273
H	0.315224	-1.158205	-1.048600
H	-1.380953	0.042861	2.112704
H	-1.259404	0.097871	-2.169106
H	-3.261674	1.623252	2.078880
H	-3.143344	1.688272	-2.200249
H	-4.141969	2.467895	-0.074357
H	-1.047464	-4.900583	0.395051
H	-2.423971	-4.044764	1.105467
H	-2.175511	-4.877483	-1.839431
H	-3.181111	-5.650821	-0.618830
H	-3.553527	-4.010387	-1.139107
H	4.404575	0.041029	0.475348
H	5.194569	1.570389	0.899540
H	4.689335	1.271794	-0.776454
H	1.087589	4.186805	-0.603228
H	-0.463926	3.949827	0.228308
H	-0.134108	3.091381	-1.289327

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	1.830785
S1	P3	2.086352
S2	P3	1.924814
P3	O5	1.603405
P3	O6	1.596919
O4	C16	1.444197
O4	C10	1.314770
O5	C18	1.432585
O6	C19	1.433577
O7	C10	1.205477
C8	H20	1.093337
C8	C10	1.515849
C8	C9	1.507596
C9	C11	1.392768
C9	C12	1.388946
C11	C13	1.385091
C11	H21	1.083491
C12	H22	1.082351
C12	C14	1.389290
C13	C15	1.390427
C13	H23	1.081959
C14	C15	1.386450
C14	H24	1.081978
C15	H25	1.082101
C16	H26	1.090933
C16	H27	1.091255
C16	C17	1.506223
C17	H28	1.089910
C17	H30	1.089715
C17	H29	1.089567
C18	H33	1.089737
C18	H31	1.090727
C18	H32	1.086497
C19	H35	1.086614
C19	H34	1.089439
C19	H36	1.088998

Solvation input


CPCM Dielectric	-0.02877043Eh
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	-1906.36070496	Eh
Nuclear Repulsion	2021.42585197	Eh
Electronic Energy	-3927.78655693	Eh
One Electron Energy	-6644.08866841	Eh
Two Electron Energy	2716.30211148	Eh
Potential Energy	-3807.32820430	Eh
Kinetic Energy	1900.96749933	Eh
Virial Ratio	2.00283708
Dispersion correction	-0.019119658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.81257	11.70214	-1.11043
y	-5.74537	5.82598	0.08060
z	-3.48365	2.87065	-0.61301
μ [Debye]			3.23052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36070496	Eh
Final Single Point Energy	-1906.37982462
CPCM Dielectric	-0.02877043	Eh
Nuclear Repulsion	2021.42585197	Eh
Dispersion correction	-0.019119658	Eh

Report data

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