Cadusafos_CONF357_octanol

Title:	Cadusafos_CONF357_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387020
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_CONF357_octanol
S	1.337893	0.619239	1.397919
S	-0.730256	-0.614722	-1.040247
P	-0.534860	0.745749	0.528965
O	-0.444953	2.128864	-0.269726
O	-1.584007	0.608409	1.571430
C	2.495522	0.842068	-0.030530
C	-1.535933	-2.047058	-0.193271
C	3.648882	-0.144617	0.120594
C	-2.057806	-2.946087	-1.313293
C	2.973736	2.280858	-0.082845
C	-0.578650	-2.749699	0.748400
C	3.262232	-1.605132	-0.031831
C	-2.879302	-4.116191	-0.788942
C	-1.587532	2.688189	-0.955859
C	-2.319871	3.667634	-0.074235
H	1.941515	0.598036	-0.940456
H	-2.382212	-1.638280	0.361006
H	4.150220	0.018744	1.079401
H	4.383322	0.115223	-0.647718
H	-2.677828	-2.352634	-1.989823
H	-1.217324	-3.321698	-1.904663
H	3.628823	2.417821	-0.945804
H	3.540759	2.543823	0.811258
H	2.147176	2.982470	-0.177991
H	-1.086984	-3.568507	1.260220
H	-0.199984	-2.082281	1.521639
H	0.273779	-3.164484	0.208846
H	2.557072	-1.922850	0.736672
H	4.142508	-2.244377	0.046718
H	2.804795	-1.795062	-1.004323
H	-2.280680	-4.817294	-0.206861
H	-3.312409	-4.673897	-1.620015
H	-3.702412	-3.773291	-0.158777
H	-2.254034	1.893755	-1.300381
H	-1.182351	3.180646	-1.839037
H	-1.660885	4.463848	0.273025
H	-3.126955	4.127959	-0.645630
H	-2.761715	3.176989	0.792936

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	1.852086
S1	P3	2.068403
S2	C7	1.848802
S2	P3	2.086022
P3	O4	1.599687
P3	O5	1.485364
O4	C14	1.445375
C6	H16	1.092905
C6	C10	1.517083
C6	C8	1.525328
C7	C11	1.515533
C7	H17	1.091105
C7	C9	1.528088
C8	H18	1.094229
C8	C12	1.518498
C8	H19	1.094177
C9	C13	1.522808
C9	H21	1.094172
C9	H20	1.092843
C10	H22	1.092060
C10	H24	1.088354
C10	H23	1.090911
C11	H26	1.089373
C11	H27	1.090780
C11	H25	1.091242
C12	H29	1.090729
C12	H30	1.091358
C12	H28	1.090317
C13	H33	1.091878
C13	H31	1.090281
C13	H32	1.090550
C14	H35	1.089353
C14	H34	1.092724
C14	C15	1.507612
C15	H37	1.090769
C15	H36	1.090325
C15	H38	1.089929

Solvation input


CPCM Dielectric	-0.02064854Eh
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	-1683.32738825	Eh
Nuclear Repulsion	1571.60829535	Eh
Electronic Energy	-3254.93568360	Eh
One Electron Energy	-5441.03974011	Eh
Two Electron Energy	2186.10405651	Eh
Potential Energy	-3361.84881751	Eh
Kinetic Energy	1678.52142926	Eh
Virial Ratio	2.00286321
Dispersion correction	-0.018052223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.86825	-2.18240	0.68585
y	-10.42755	10.11523	-0.31232
z	-7.21160	5.32321	-1.88839
μ [Debye]			5.16801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32738825	Eh
Final Single Point Energy	-1683.34544047
CPCM Dielectric	-0.02064854	Eh
Nuclear Repulsion	1571.60829535	Eh
Dispersion correction	-0.018052223	Eh

Report data

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