Phenthoate_CONF166_octanol

Title:	Phenthoate_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381555
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_CONF166_octanol
S	1.358203	-0.388981	1.026777
S	1.978627	1.097172	-1.995062
P	1.843144	1.305912	-0.085217
O	-1.242013	-2.978940	-0.218417
O	3.179389	1.748779	0.681053
O	0.803548	2.392258	0.449505
O	-0.119032	-2.710799	1.698405
C	-0.029561	-1.003723	0.002029
C	-1.196243	-0.049490	-0.039208
C	-0.451389	-2.329366	0.605620
C	-1.804337	0.380694	1.137625
C	-1.663019	0.418855	-1.260770
C	-2.857670	1.278445	1.088929
C	-2.719725	1.319477	-1.308353
C	-3.315487	1.754345	-0.134510
C	-1.786824	-4.242054	0.216597
C	-2.556706	-4.829403	-0.936892
C	4.440259	1.166735	0.337240
C	0.340670	3.472043	-0.369461
H	0.342466	-1.177592	-1.011219
H	-1.445110	0.030016	2.097955
H	-1.193437	0.089383	-2.178863
H	-3.321384	1.611097	2.008549
H	-3.070853	1.683544	-2.265309
H	-4.134227	2.461643	-0.169225
H	-0.973942	-4.902906	0.522974
H	-2.433742	-4.073182	1.079939
H	-3.373753	-4.180333	-1.253063
H	-1.911344	-5.023170	-1.794260
H	-2.989548	-5.780322	-0.625618
H	5.171035	1.578955	1.028556
H	4.724495	1.423665	-0.683240
H	4.425699	0.080606	0.443443
H	1.139519	4.188278	-0.562759
H	-0.452809	3.960727	0.190292
H	-0.057402	3.111292	-1.317091

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	2.084313
S1	C8	1.831367
S2	P3	1.925990
P3	O5	1.602764
P3	O6	1.595881
O4	C16	1.442745
O4	C10	1.313800
O5	C18	1.430656
O6	C19	1.432095
O7	C10	1.204214
C8	H20	1.093301
C8	C10	1.516440
C8	C9	1.507782
C9	C11	1.392757
C9	C12	1.389043
C11	C13	1.384860
C11	H21	1.083629
C12	H22	1.082568
C12	C14	1.389249
C13	C15	1.390281
C13	H23	1.082307
C14	C15	1.386344
C14	H24	1.082405
C15	H25	1.082502
C16	H26	1.091499
C16	H27	1.091962
C16	C17	1.506066
C17	H29	1.090467
C17	H28	1.090331
C17	H30	1.090179
C18	H33	1.091406
C18	H31	1.087142
C18	H32	1.090038
C19	H35	1.087081
C19	H34	1.090191
C19	H36	1.089314

Solvation input


CPCM Dielectric	-0.02429006Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1906.37036370	Eh
Nuclear Repulsion	2020.07134705	Eh
Electronic Energy	-3926.44171075	Eh
One Electron Energy	-6641.25652980	Eh
Two Electron Energy	2714.81481905	Eh
Potential Energy	-3807.33925680	Eh
Kinetic Energy	1900.96889310	Eh
Virial Ratio	2.00284143
Dispersion correction	-0.019045908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.22096	11.22677	-0.99420
y	-5.89158	5.95623	0.06465
z	-3.86266	3.28181	-0.58085
μ [Debye]			2.93134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.3703637	Eh
Final Single Point Energy	-1906.38940961
CPCM Dielectric	-0.02429006	Eh
Nuclear Repulsion	2020.07134705	Eh
Dispersion correction	-0.019045908	Eh

Report data

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