Cadusafos_CONF39_octanol

Title:	Cadusafos_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387018
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_CONF39_octanol
S	1.332211	0.136558	-0.790841
S	-1.853801	-0.420619	-0.578423
P	-0.269703	0.331190	0.530736
O	-0.661169	1.871775	0.683287
O	-0.031995	-0.284726	1.859749
C	2.779632	-0.166849	0.323145
C	-1.375651	-2.208861	-0.694310
C	3.556914	1.108143	0.610657
C	-2.415438	-3.060086	0.022067
C	3.637253	-1.220515	-0.357927
C	-1.214311	-2.574372	-2.156363
C	2.770950	2.192936	1.325242
C	-2.490526	-2.838075	1.522636
C	-0.854986	2.779531	-0.417962
C	-2.303822	3.184362	-0.519992
H	2.376752	-0.574343	1.251147
H	-0.414331	-2.318753	-0.187884
H	3.975896	1.499078	-0.320763
H	4.411057	0.815125	1.229417
H	-3.396533	-2.900962	-0.434397
H	-2.156337	-4.105105	-0.174806
H	4.504030	-1.441502	0.267772
H	4.009277	-0.880105	-1.325769
H	3.090193	-2.150381	-0.509783
H	-2.143278	-2.438402	-2.711008
H	-0.923582	-3.623204	-2.243098
H	-0.441357	-1.973049	-2.632633
H	3.433604	2.999440	1.641031
H	2.273399	1.808122	2.217080
H	2.013469	2.636267	0.679167
H	-2.796848	-1.821475	1.770054
H	-1.527279	-3.022598	2.001271
H	-3.216412	-3.517250	1.972128
H	-0.506679	2.337540	-1.354790
H	-0.223210	3.644349	-0.215019
H	-2.951418	2.337934	-0.752605
H	-2.654969	3.647379	0.402901
H	-2.413539	3.915080	-1.322605

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	2.085803
S1	C6	1.851499
S2	C7	1.854688
S2	P3	2.074805
P3	O5	1.483959
P3	O4	1.596847
O4	C14	1.440255
C6	H16	1.090666
C6	C10	1.519732
C6	C8	1.520669
C7	C11	1.515661
C7	C9	1.522806
C7	H17	1.092099
C8	H19	1.094661
C8	H18	1.093581
C8	C12	1.518271
C9	H21	1.094512
C9	C13	1.518761
C9	H20	1.093722
C10	H23	1.091329
C10	H24	1.089489
C10	H22	1.091621
C11	H27	1.088981
C11	H26	1.091831
C11	H25	1.090458
C12	H28	1.090542
C12	H29	1.091336
C12	H30	1.089832
C13	H33	1.090978
C13	H32	1.091323
C13	H31	1.090195
C14	C15	1.507788
C14	H34	1.092850
C14	H35	1.090063
C15	H37	1.090606
C15	H38	1.090951
C15	H36	1.090839

Solvation input


CPCM Dielectric	-0.02197818Eh
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	-1683.32654673	Eh
Nuclear Repulsion	1588.35372563	Eh
Electronic Energy	-3271.68027235	Eh
One Electron Energy	-5474.67550234	Eh
Two Electron Energy	2202.99522998	Eh
Potential Energy	-3361.86089010	Eh
Kinetic Energy	1678.53434337	Eh
Virial Ratio	2.00285499
Dispersion correction	-0.018250839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.81286	-4.17320	0.63967
y	-4.13429	4.14250	0.00821
z	-1.74147	0.03927	-1.70220
μ [Debye]			4.62211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32654673	Eh
Final Single Point Energy	-1683.34479757
CPCM Dielectric	-0.02197818	Eh
Nuclear Repulsion	1588.35372563	Eh
Dispersion correction	-0.018250839	Eh

Report data

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