Phenthoate_CONF303_water

Title:	Phenthoate_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381495
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_CONF303_water
S	0.058782	0.562295	1.145799
S	3.172400	0.252560	2.187308
P	2.050216	0.302783	0.629063
O	-0.985547	-1.941608	-0.019293
O	2.405961	1.423263	-0.463302
O	1.982904	-0.994327	-0.303058
O	-0.752388	-1.326188	-2.158860
C	-0.763417	0.367931	-0.484393
C	-2.171545	0.903908	-0.379127
C	-0.807458	-1.065856	-0.981365
C	-3.061735	0.433205	0.584015
C	-2.595312	1.869500	-1.285991
C	-4.354926	0.930749	0.638303
C	-3.892222	2.360647	-1.233435
C	-4.774738	1.892959	-0.270823
C	-1.120964	-3.336114	-0.360107
C	0.216972	-4.002347	-0.575504
C	2.667801	2.771790	-0.064661
C	3.148154	-1.448507	-1.011509
H	-0.217445	0.956098	-1.221859
H	-2.756725	-0.319013	1.300657
H	-1.907864	2.239815	-2.036148
H	-5.037381	0.562167	1.392614
H	-4.210484	3.110657	-1.945209
H	-5.785113	2.277350	-0.227322
H	-1.631824	-3.770209	0.496769
H	-1.769804	-3.445968	-1.229405
H	0.052468	-5.070749	-0.718083
H	0.731207	-3.627413	-1.459321
H	0.867515	-3.880363	0.290229
H	1.769922	3.239962	0.339187
H	2.978668	3.306350	-0.957459
H	3.463638	2.815949	0.678188
H	4.012518	-1.505286	-0.349527
H	3.370250	-0.791882	-1.850685
H	2.917165	-2.443366	-1.381866

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	2.073686
S1	C8	1.836114
S2	P3	1.920923
P3	O5	1.604771
P3	O6	1.598710
O4	C16	1.441922
O4	C10	1.313103
O5	C18	1.430385
O6	C19	1.437355
O7	C10	1.207187
C8	H20	1.089900
C8	C10	1.518113
C8	C9	1.510356
C9	C12	1.390809
C9	C11	1.393428
C11	H21	1.082792
C11	C13	1.386665
C12	H22	1.082799
C12	C14	1.387791
C13	H23	1.081935
C13	C15	1.388741
C14	H24	1.081863
C14	C15	1.387151
C15	H25	1.081899
C16	H26	1.087958
C16	H27	1.090294
C16	C17	1.510078
C17	H30	1.089761
C17	H29	1.089103
C17	H28	1.090355
C18	H32	1.086039
C18	H31	1.090167
C18	H33	1.089555
C19	H35	1.088439
C19	H36	1.086400
C19	H34	1.090215

Solvation input


CPCM Dielectric	-0.03134624Eh
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	-1906.36175844	Eh
Nuclear Repulsion	2015.84759077	Eh
Electronic Energy	-3922.20934921	Eh
One Electron Energy	-6632.50364587	Eh
Two Electron Energy	2710.29429666	Eh
Potential Energy	-3807.31155030	Eh
Kinetic Energy	1900.94979186	Eh
Virial Ratio	2.00284698
Dispersion correction	-0.018806337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.65764	3.97950	-0.67814
y	-6.47016	6.65886	0.18871
z	-9.27349	8.24158	-1.03191
μ [Debye]			3.17503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.36175844	Eh
Final Single Point Energy	-1906.38056477
CPCM Dielectric	-0.03134624	Eh
Nuclear Repulsion	2015.84759077	Eh
Dispersion correction	-0.018806337	Eh

Report data

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