Phenthoate_CONF136_water

Title:	Phenthoate_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381524
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_CONF136_water
S	1.388081	-0.381776	0.773183
S	1.661090	1.231777	-2.219200
P	1.813557	1.359814	-0.308896
O	-1.227470	-2.901305	-0.516607
O	3.251119	1.707326	0.303839
O	0.906550	2.530974	0.277046
O	-0.101884	-2.746696	1.414204
C	-0.123458	-0.891622	-0.121897
C	-1.293096	0.029954	0.117841
C	-0.464136	-2.286970	0.359704
C	-1.719841	0.320503	1.411493
C	-1.965911	0.582105	-0.965458
C	-2.805685	1.156696	1.615492
C	-3.055891	1.418197	-0.759111
C	-3.476730	1.708060	0.530173
C	-1.705155	-4.226261	-0.199008
C	-2.453149	-4.741145	-1.401450
C	4.424495	1.004737	-0.119660
C	0.847320	2.851865	1.673408
H	0.108336	-0.927095	-1.188755
H	-1.198940	-0.097574	2.264413
H	-1.635902	0.362356	-1.972854
H	-3.129239	1.378472	2.623893
H	-3.572922	1.845278	-1.608347
H	-4.323296	2.362462	0.691437
H	-0.856852	-4.869994	0.039133
H	-2.352488	-4.171229	0.677869
H	-2.829768	-5.739560	-1.181625
H	-3.306529	-4.110408	-1.650116
H	-1.804838	-4.815092	-2.274420
H	5.264108	1.456272	0.401682
H	4.571057	1.104000	-1.194996
H	4.370341	-0.052442	0.142185
H	0.756496	1.957585	2.290398
H	-0.037440	3.466664	1.813159
H	1.729726	3.413948	1.975581

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	1.829170
S1	P3	2.094054
S2	P3	1.920651
P3	O5	1.600873
P3	O6	1.592986
O4	C16	1.443801
O4	C10	1.314537
O5	C18	1.431710
O6	C19	1.433983
O7	C10	1.206045
C8	H20	1.092324
C8	C10	1.514925
C8	C9	1.508254
C9	C11	1.392862
C9	C12	1.389636
C11	C13	1.385602
C11	H21	1.083328
C12	H22	1.082609
C12	C14	1.389131
C13	C15	1.390044
C13	H23	1.082009
C14	C15	1.386859
C14	H24	1.082091
C15	H25	1.082092
C16	H26	1.091202
C16	H27	1.091321
C16	C17	1.506807
C17	H30	1.089886
C17	H29	1.089918
C17	H28	1.089494
C18	H33	1.090469
C18	H32	1.089808
C18	H31	1.086569
C19	H34	1.090258
C19	H36	1.088984
C19	H35	1.086420

Solvation input


CPCM Dielectric	-0.03020609Eh
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	-1906.36212590	Eh
Nuclear Repulsion	2014.04689439	Eh
Electronic Energy	-3920.40902029	Eh
One Electron Energy	-6629.21243325	Eh
Two Electron Energy	2708.80341296	Eh
Potential Energy	-3807.32495223	Eh
Kinetic Energy	1900.96282633	Eh
Virial Ratio	2.00284030
Dispersion correction	-0.018650424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.59036	9.95181	-0.63855
y	-8.34985	7.91707	-0.43278
z	2.29439	-1.47861	0.81578
μ [Debye]			2.85376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.3621259	Eh
Final Single Point Energy	-1906.38077633
CPCM Dielectric	-0.03020609	Eh
Nuclear Repulsion	2014.04689439	Eh
Dispersion correction	-0.018650424	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License