Phenthoate_CONF137_water

Title:	Phenthoate_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381523
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_CONF137_water
S	0.418543	1.193030	-0.060895
S	1.999978	-1.269879	-1.803801
P	2.150550	0.073945	-0.439453
O	-0.307344	-1.483446	0.921260
O	2.654751	-0.532857	0.944779
O	3.217925	1.247729	-0.668861
O	-1.504151	-2.171087	-0.835245
C	-0.908694	0.125039	-0.721283
C	-2.219449	0.787298	-0.360352
C	-0.919994	-1.308924	-0.225217
C	-3.071570	1.221786	-1.368649
C	-2.587985	0.960421	0.972737
C	-4.281921	1.823646	-1.050530
C	-3.796008	1.562839	1.287504
C	-4.645434	1.996147	0.277256
C	-0.294515	-2.812941	1.482442
C	0.407199	-2.748381	2.812930
C	2.723680	0.228489	2.158166
C	3.246254	1.967401	-1.906434
H	-0.807746	0.088277	-1.805904
H	-2.787834	1.090974	-2.405481
H	-1.934779	0.631124	1.771396
H	-4.938610	2.159161	-1.842176
H	-4.074081	1.694974	2.324750
H	-5.587383	2.467197	0.525969
H	-1.320713	-3.164360	1.598709
H	0.223242	-3.482609	0.793451
H	1.449593	-2.449292	2.710753
H	-0.091237	-2.062964	3.498323
H	0.390326	-3.739840	3.264766
H	1.751580	0.647991	2.417753
H	3.459832	1.027648	2.080852
H	3.028525	-0.462612	2.938745
H	3.371519	1.289212	-2.750473
H	4.097761	2.640067	-1.857241
H	2.335208	2.550819	-2.043894

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	2.096546
S1	C8	1.827095
S2	P3	1.920932
P3	O5	1.593275
P3	O6	1.603024
O4	C10	1.311567
O4	C16	1.443138
O5	C18	1.434122
O6	C19	1.431893
O7	C10	1.206938
C8	C10	1.517386
C8	H20	1.089929
C8	C9	1.512262
C9	C12	1.393885
C9	C11	1.389803
C11	H21	1.082884
C11	C13	1.388663
C12	C14	1.386112
C12	H22	1.083038
C13	C15	1.387413
C13	H23	1.081903
C14	C15	1.389202
C14	H24	1.081972
C15	H25	1.082134
C16	H26	1.090915
C16	H27	1.091438
C16	C17	1.505579
C17	H29	1.089953
C17	H28	1.089256
C17	H30	1.089693
C18	H31	1.090113
C18	H32	1.089290
C18	H33	1.086211
C19	H34	1.089969
C19	H36	1.090540
C19	H35	1.086261

Solvation input


CPCM Dielectric	-0.03352553Eh
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	-1906.36096435	Eh
Nuclear Repulsion	2035.46817433	Eh
Electronic Energy	-3941.82913868	Eh
One Electron Energy	-6671.89767277	Eh
Two Electron Energy	2730.06853409	Eh
Potential Energy	-3807.32259813	Eh
Kinetic Energy	1900.96163378	Eh
Virial Ratio	2.00284032
Dispersion correction	-0.018968685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.80942	3.82845	0.01904
y	0.78923	1.14683	1.93607
z	11.72841	-9.86462	1.86379
μ [Debye]			6.83098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36096435	Eh
Final Single Point Energy	-1906.37993303
CPCM Dielectric	-0.03352553	Eh
Nuclear Repulsion	2035.46817433	Eh
Dispersion correction	-0.018968685	Eh

Report data

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