Phenthoate_CONF329_water

Title:	Phenthoate_CONF329_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381493
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_CONF329_water
S	0.700366	0.195452	1.125013
S	3.630227	1.605003	1.159427
P	2.280550	0.915213	-0.018577
O	-1.717834	-2.301089	-0.640184
O	1.650055	1.895586	-1.113950
O	2.693802	-0.236977	-1.045873
O	0.364631	-2.597017	0.106850
C	-0.505125	-0.359440	-0.147049
C	-1.819540	0.326916	0.092516
C	-0.558371	-1.879909	-0.185483
C	-2.247390	1.317837	-0.782882
C	-2.596566	0.019624	1.207592
C	-3.438902	1.993307	-0.552173
C	-3.784326	0.694765	1.438211
C	-4.209602	1.683131	0.558199
C	-1.918368	-3.722359	-0.787946
C	-3.344883	-3.937348	-1.219982
C	1.100906	3.153961	-0.707461
C	3.496617	-1.330799	-0.583829
H	-0.127421	-0.060306	-1.130212
H	-1.645926	1.564695	-1.649773
H	-2.278569	-0.748360	1.903757
H	-3.762424	2.761035	-1.242661
H	-4.381858	0.448727	2.306126
H	-5.137787	2.208884	0.739918
H	-1.216917	-4.109122	-1.528927
H	-1.719036	-4.215667	0.164557
H	-4.050053	-3.558756	-0.479923
H	-3.554457	-3.463269	-2.178624
H	-3.521818	-5.006678	-1.331910
H	0.698310	3.620411	-1.601968
H	1.872200	3.795336	-0.280809
H	0.297654	3.022166	0.019031
H	4.526982	-1.011329	-0.433393
H	3.461808	-2.089705	-1.360628
H	3.112416	-1.754813	0.344370

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	2.079143
S1	C8	1.838275
S2	P3	1.919670
P3	O5	1.599530
P3	O6	1.598016
O4	C16	1.442933
O4	C10	1.314724
O5	C18	1.431889
O6	C19	1.433333
O7	C10	1.204838
C8	H20	1.094875
C8	C10	1.521886
C8	C9	1.502053
C9	C11	1.389713
C9	C12	1.393410
C11	H21	1.083604
C11	C13	1.388952
C12	H22	1.084236
C12	C14	1.385559
C13	C15	1.386764
C13	H23	1.082057
C14	C15	1.390017
C14	H24	1.082061
C15	H25	1.082112
C16	H26	1.091179
C16	C17	1.505928
C16	H27	1.091031
C17	H29	1.089801
C17	H30	1.089633
C17	H28	1.090084
C18	H31	1.086187
C18	H32	1.090086
C18	H33	1.091043
C19	H34	1.089194
C19	H35	1.086539
C19	H36	1.090391

Solvation input


CPCM Dielectric	-0.03304630Eh
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	-1906.36305485	Eh
Nuclear Repulsion	1991.45154957	Eh
Electronic Energy	-3897.81460442	Eh
One Electron Energy	-6583.43340080	Eh
Two Electron Energy	2685.61879638	Eh
Potential Energy	-3807.31248815	Eh
Kinetic Energy	1900.94943330	Eh
Virial Ratio	2.00284785
Dispersion correction	-0.018360595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.54505	15.88617	-2.65888
y	-9.03332	8.49341	-0.53992
z	-7.43228	6.08229	-1.34999
μ [Debye]			7.70279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36305485	Eh
Final Single Point Energy	-1906.38141545
CPCM Dielectric	-0.0330463	Eh
Nuclear Repulsion	1991.45154957	Eh
Dispersion correction	-0.018360595	Eh

Report data

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