Phosalone_CONF81_octanol

Title:	Phosalone_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381344
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF81_octanol
Cl	5.163092	-1.828465	-0.556048
S	-1.022976	0.868475	2.051826
S	-3.073357	-1.679595	1.625966
P	-2.027444	-0.360052	0.699008
O	1.135409	0.979114	-2.064372
O	-0.813450	-0.865529	-0.202936
O	-2.799953	0.576061	-0.340890
O	-0.691207	2.282479	-1.917043
N	0.555453	1.676393	-0.054326
C	1.676423	0.879090	0.104922
C	-0.287912	2.172581	0.983104
C	2.019288	0.458545	-1.168882
C	0.216748	1.711709	-1.382379
C	2.407432	0.478739	1.201772
C	3.083061	-0.365317	-1.432033
C	3.493317	-0.362200	0.970277
C	3.813249	-0.770552	-0.317068
C	-0.949018	-1.941298	-1.158874
C	-4.161440	1.010809	-0.166984
C	0.077378	-2.998741	-0.846139
C	-4.305564	2.079991	0.887511
H	0.278372	2.795783	1.675228
H	-1.071570	2.784799	0.544754
H	2.164670	0.789778	2.207941
H	3.329619	-0.683543	-2.435718
H	4.087307	-0.699969	1.808017
H	-1.958204	-2.358180	-1.131568
H	-0.793104	-1.509366	-2.147215
H	-4.454345	1.389766	-1.144948
H	-4.788894	0.146807	0.060735
H	1.087913	-2.588014	-0.849795
H	-0.108342	-3.458644	0.124508
H	0.033239	-3.782005	-1.603600
H	-4.097081	1.703915	1.888469
H	-3.654873	2.931911	0.689885
H	-5.334472	2.440660	0.880879

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.731579
S2	P4	2.085270
S2	C11	1.839342
S3	P4	1.922077
P4	O6	1.594613
P4	O7	1.598270
O5	C12	1.361667
O5	C13	1.358583
O6	C18	1.445502
O7	C19	1.439756
O8	C13	1.198343
N9	C10	1.384784
N9	C13	1.371019
N9	C11	1.426088
C10	C14	1.377583
C10	C12	1.384554
C11	H23	1.086776
C11	H22	1.089997
C12	C15	1.370989
C14	C16	1.392808
C14	H24	1.080766
C15	H25	1.081408
C15	C17	1.393032
C16	H26	1.081074
C16	C17	1.387936
C18	H28	1.089813
C18	H27	1.092242
C18	C20	1.506479
C19	H29	1.088951
C19	C21	1.508603
C19	H30	1.091812
C20	H32	1.090027
C20	H31	1.090821
C20	H33	1.090504
C21	H36	1.090311
C21	H34	1.089410
C21	H35	1.090056

Solvation input


CPCM Dielectric	-0.02878314Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.16348679	Eh
Nuclear Repulsion	2507.19535928	Eh
Electronic Energy	-4927.35884607	Eh
One Electron Energy	-8320.29918002	Eh
Two Electron Energy	3392.94033396	Eh
Potential Energy	-4834.14195296	Eh
Kinetic Energy	2413.97846617	Eh
Virial Ratio	2.00256217
Dispersion correction	-0.023312323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.88331	20.34942	0.46611
y	2.85172	-1.90385	0.94787
z	-0.14210	0.46724	0.32514
μ [Debye]			2.80916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16348679	Eh
Final Single Point Energy	-2420.18679911
CPCM Dielectric	-0.02878314	Eh
Nuclear Repulsion	2507.19535928	Eh
Dispersion correction	-0.023312323	Eh

Report data

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