Cadusafos_CONF816_octanol

Title:	Cadusafos_CONF816_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386984
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_CONF816_octanol
S	1.600282	1.104211	-0.748571
S	-0.670946	-1.289149	-0.987276
P	-0.213587	0.457969	0.033094
O	-1.230931	1.518292	-0.606622
O	-0.237317	0.328454	1.515247
C	2.805860	0.302777	0.405561
C	-1.800467	-2.135504	0.210543
C	4.099122	1.108083	0.297232
C	-3.160607	-1.452387	0.276825
C	2.975181	-1.168724	0.083103
C	-1.870591	-3.585108	-0.244792
C	5.156924	0.638824	1.287038
C	-4.078288	-2.072241	1.322944
C	-1.313342	2.863122	-0.081403
C	-2.419010	2.984336	0.936049
H	2.396430	0.424558	1.409678
H	-1.308443	-2.088325	1.183472
H	3.879436	2.162180	0.482876
H	4.491880	1.042527	-0.721871
H	-3.028671	-0.395336	0.516956
H	-3.631725	-1.489712	-0.709477
H	3.656298	-1.636020	0.796119
H	3.381111	-1.313114	-0.919379
H	2.030748	-1.708170	0.144527
H	-2.449453	-4.170665	0.470057
H	-0.880773	-4.037812	-0.304509
H	-2.351930	-3.681095	-1.219599
H	4.773166	0.641330	2.309496
H	6.021925	1.301912	1.259504
H	5.514059	-0.367428	1.066606
H	-5.001670	-1.497787	1.406762
H	-3.607934	-2.080235	2.308971
H	-4.358051	-3.097786	1.078497
H	-1.504893	3.498786	-0.945600
H	-0.353279	3.169698	0.342063
H	-3.381673	2.689244	0.516779
H	-2.222634	2.380809	1.822427
H	-2.499913	4.025633	1.251736

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	2.078160
S1	C6	1.851414
S2	P3	2.074308
S2	C7	1.851190
P3	O5	1.487990
P3	O4	1.602657
O4	C14	1.446103
C6	H16	1.091199
C6	C10	1.515904
C6	C8	1.527344
C7	C11	1.521052
C7	H17	1.091286
C7	C9	1.523490
C8	H18	1.092633
C8	H19	1.094133
C8	C12	1.522782
C9	H21	1.093680
C9	H20	1.091983
C9	C13	1.523392
C10	H23	1.091145
C10	H24	1.089371
C10	H22	1.091182
C11	H26	1.090067
C11	H27	1.091398
C11	H25	1.090398
C12	H29	1.090262
C12	H28	1.092107
C12	H30	1.090265
C13	H33	1.090763
C13	H32	1.092495
C13	H31	1.090714
C14	H34	1.089769
C14	C15	1.507449
C14	H35	1.093176
C15	H36	1.090682
C15	H37	1.090172
C15	H38	1.091102

Solvation input


CPCM Dielectric	-0.01892805Eh
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	-1683.32774852	Eh
Nuclear Repulsion	1550.07171900	Eh
Electronic Energy	-3233.39946752	Eh
One Electron Energy	-5398.27308165	Eh
Two Electron Energy	2164.87361413	Eh
Potential Energy	-3361.84106455	Eh
Kinetic Energy	1678.51331603	Eh
Virial Ratio	2.00286827
Dispersion correction	-0.017011469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57168	0.64193	0.07025
y	-6.31737	6.32124	0.00387
z	10.63943	-10.58673	0.05270
μ [Debye]			0.22345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32774852	Eh
Final Single Point Energy	-1683.34475999
CPCM Dielectric	-0.01892805	Eh
Nuclear Repulsion	1550.071719	Eh
Dispersion correction	-0.017011469	Eh

Report data

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