Phenthoate_CONF139_water

Title:	Phenthoate_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381522
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_CONF139_water
S	1.412950	-0.433801	0.663475
S	1.544806	1.353207	-2.234847
P	1.779001	1.375325	-0.328539
O	-1.349587	-2.848416	-0.566636
O	3.241668	1.698411	0.239783
O	0.894404	2.506962	0.360690
O	0.023931	-2.862774	1.200944
C	-0.141712	-0.897221	-0.183227
C	-1.293139	0.016152	0.154528
C	-0.458215	-2.317328	0.240165
C	-1.665229	0.233243	1.479201
C	-1.995965	0.644585	-0.866029
C	-2.723290	1.077243	1.776222
C	-3.057042	1.489754	-0.566729
C	-3.420647	1.709696	0.753450
C	-1.821004	-4.183255	-0.280206
C	-2.755774	-4.585737	-1.389968
C	4.401651	1.046493	-0.290579
C	0.894901	2.750611	1.774138
H	0.039942	-0.882234	-1.260774
H	-1.121865	-0.246578	2.284462
H	-1.709747	0.480120	-1.897026
H	-3.003340	1.243435	2.808091
H	-3.595660	1.978706	-1.367719
H	-4.243739	2.372039	0.987351
H	-0.969610	-4.862644	-0.220199
H	-2.329525	-4.182053	0.685289
H	-3.124977	-5.591549	-1.191833
H	-3.617427	-3.921738	-1.455402
H	-2.250269	-4.601873	-2.355388
H	5.264283	1.533665	0.155080
H	4.448939	1.151501	-1.374290
H	4.413232	-0.011553	-0.028292
H	0.002076	3.331146	1.989871
H	1.776114	3.321454	2.063171
H	0.858760	1.821988	2.344283

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	1.829928
S1	P3	2.095477
S2	P3	1.920767
P3	O5	1.602114
P3	O6	1.593157
O4	C16	1.444324
O4	C10	1.314354
O5	C18	1.432425
O6	C19	1.434294
O7	C10	1.205435
C8	H20	1.092854
C8	C10	1.515302
C8	C9	1.508016
C9	C11	1.392960
C9	C12	1.389399
C11	C13	1.385659
C11	H21	1.083475
C12	H22	1.082555
C12	C14	1.389164
C13	C15	1.390096
C13	H23	1.082036
C14	C15	1.386887
C14	H24	1.082021
C15	H25	1.082076
C16	H26	1.090890
C16	H27	1.091227
C16	C17	1.505775
C17	H30	1.089877
C17	H29	1.089781
C17	H28	1.089599
C18	H33	1.090133
C18	H32	1.089813
C18	H31	1.086316
C19	H36	1.090281
C19	H35	1.089008
C19	H34	1.086599

Solvation input


CPCM Dielectric	-0.03039283Eh
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	-1906.36222623	Eh
Nuclear Repulsion	2015.57092475	Eh
Electronic Energy	-3921.93315098	Eh
One Electron Energy	-6632.27795277	Eh
Two Electron Energy	2710.34480180	Eh
Potential Energy	-3807.32157709	Eh
Kinetic Energy	1900.95935086	Eh
Virial Ratio	2.00284218
Dispersion correction	-0.018759656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.03250	10.34725	-0.68526
y	-8.12507	7.69013	-0.43493
z	2.73664	-1.85760	0.87904
μ [Debye]			3.04110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36222623	Eh
Final Single Point Energy	-1906.38098589
CPCM Dielectric	-0.03039283	Eh
Nuclear Repulsion	2015.57092475	Eh
Dispersion correction	-0.018759656	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License