Cadusafos_CONF128_octanol

Title:	Cadusafos_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387039
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF128_octanol
S	1.200970	1.437927	-0.247278
S	-1.099740	-0.665708	-1.012565
P	-0.385163	0.416759	0.615232
O	-1.432342	1.570500	0.962155
O	-0.062961	-0.376205	1.827777
C	2.424806	0.048712	-0.404546
C	-2.184819	-1.963770	-0.264780
C	3.663613	0.425589	0.401070
C	-1.387893	-3.124703	0.317733
C	2.689257	-0.217724	-1.873159
C	-3.206688	-1.394360	0.703537
C	4.715825	-0.674546	0.411852
C	-0.421233	-3.780389	-0.653972
C	-2.026945	2.466326	0.005186
C	-1.464507	3.858651	0.151577
H	1.967312	-0.834247	0.047721
H	-2.711775	-2.316408	-1.156703
H	3.360282	0.642207	1.427509
H	4.096118	1.347638	0.000913
H	-0.859714	-2.796784	1.214258
H	-2.121923	-3.866176	0.649023
H	1.766031	-0.443608	-2.405803
H	3.349305	-1.079239	-1.986217
H	3.165075	0.635970	-2.358514
H	-2.749196	-1.056506	1.632969
H	-3.925808	-2.173753	0.963260
H	-3.762059	-0.564656	0.266960
H	4.295850	-1.622485	0.755355
H	5.530117	-0.412083	1.088305
H	5.153930	-0.840635	-0.572830
H	-0.921878	-4.077103	-1.578276
H	0.014908	-4.678203	-0.214032
H	0.401299	-3.115971	-0.921328
H	-3.097516	2.459716	0.210499
H	-1.891476	2.092319	-1.012519
H	-1.605334	4.242432	1.162221
H	-0.402325	3.903145	-0.091303
H	-1.987085	4.526021	-0.534761

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	C6	1.858071
S1	P3	2.074253
S2	C7	1.849742
S2	P3	2.081364
P3	O5	1.484207
P3	O4	1.596264
O4	C14	1.439391
C6	C10	1.515832
C6	C8	1.525023
C6	H16	1.092457
C7	C9	1.523869
C7	H17	1.094332
C7	C11	1.518579
C8	H19	1.094240
C8	H18	1.092021
C8	C12	1.522355
C9	H21	1.094685
C9	H20	1.090991
C9	C13	1.519397
C10	H24	1.091222
C10	H23	1.091171
C10	H22	1.089532
C11	H25	1.089628
C11	H26	1.091807
C11	H27	1.089700
C12	H29	1.090664
C12	H28	1.092228
C12	H30	1.090468
C13	H31	1.092256
C13	H32	1.090796
C13	H33	1.090637
C14	C15	1.508753
C14	H35	1.092683
C14	H34	1.090101
C15	H37	1.090505
C15	H36	1.090193
C15	H38	1.090656

Solvation input


CPCM Dielectric	-0.02163045Eh
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	-1683.32482565	Eh
Nuclear Repulsion	1582.90100202	Eh
Electronic Energy	-3266.22582767	Eh
One Electron Energy	-5463.73640521	Eh
Two Electron Energy	2197.51057754	Eh
Potential Energy	-3361.85061114	Eh
Kinetic Energy	1678.52578549	Eh
Virial Ratio	2.00285908
Dispersion correction	-0.018310143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.32308	-6.82048	-0.49740
y	-9.35327	9.28645	-0.06683
z	-4.08539	2.42134	-1.66405
μ [Debye]			4.41787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32482565	Eh
Final Single Point Energy	-1683.3431358
CPCM Dielectric	-0.02163045	Eh
Nuclear Repulsion	1582.90100202	Eh
Dispersion correction	-0.018310143	Eh

Report data

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