Cadusafos_CONF303_octanol

Title:	Cadusafos_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387026
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_CONF303_octanol
S	1.687187	0.200599	-0.919542
S	-1.455785	-0.641689	-0.968222
P	-0.106529	0.560587	0.061810
O	-0.493844	2.031892	-0.442160
O	-0.109437	0.369549	1.536714
C	2.981073	0.899071	0.207573
C	-1.424089	-2.178162	0.066460
C	3.328414	-0.064748	1.335724
C	-2.753460	-2.898613	-0.129901
C	2.657154	2.298161	0.698088
C	-0.235451	-3.050065	-0.285190
C	3.871982	-1.405177	0.871574
C	-3.969933	-2.134021	0.366853
C	-1.373472	2.887926	0.318669
C	-2.816283	2.445073	0.286791
H	3.832293	0.960844	-0.477062
H	-1.353968	-1.847794	1.103962
H	2.457071	-0.208144	1.977163
H	4.083620	0.432540	1.952516
H	-2.877917	-3.175258	-1.181061
H	-2.671867	-3.840412	0.420232
H	2.390903	2.967838	-0.118569
H	3.537934	2.711596	1.192493
H	1.848973	2.299273	1.429496
H	-0.244641	-3.951034	0.332088
H	0.710982	-2.540172	-0.107647
H	-0.262020	-3.357760	-1.331626
H	4.759308	-1.279750	0.247287
H	3.135947	-1.965618	0.293015
H	4.155356	-2.023478	1.724000
H	-4.169603	-1.241402	-0.226918
H	-3.841774	-1.819036	1.404400
H	-4.861172	-2.760966	0.321168
H	-1.263215	3.867540	-0.143210
H	-1.011983	2.965446	1.345551
H	-3.177937	2.320207	-0.734019
H	-2.976263	1.513501	0.829519
H	-3.426577	3.212812	0.764778

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	1.852672
S1	P3	2.076068
S2	C7	1.852652
S2	P3	2.080126
P3	O5	1.487228
P3	O4	1.602728
O4	C14	1.444092
C6	C10	1.517558
C6	H16	1.094128
C6	C8	1.523915
C7	C9	1.524741
C7	H17	1.091087
C7	C11	1.515498
C8	C12	1.519096
C8	H18	1.091442
C8	H19	1.094561
C9	H20	1.094056
C9	H21	1.093750
C9	C13	1.520254
C10	H23	1.091393
C10	H24	1.090007
C10	H22	1.089167
C11	H25	1.092182
C11	H26	1.089609
C11	H27	1.091059
C12	H29	1.091133
C12	H30	1.090517
C12	H28	1.092160
C13	H31	1.090505
C13	H33	1.090621
C13	H32	1.091853
C14	C15	1.509582
C14	H35	1.091407
C14	H34	1.088638
C15	H38	1.091033
C15	H37	1.089942
C15	H36	1.090155

Solvation input


CPCM Dielectric	-0.01852033Eh
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	-1683.32510623	Eh
Nuclear Repulsion	1585.88112669	Eh
Electronic Energy	-3269.20623293	Eh
One Electron Energy	-5470.05810349	Eh
Two Electron Energy	2200.85187056	Eh
Potential Energy	-3361.85394764	Eh
Kinetic Energy	1678.52884140	Eh
Virial Ratio	2.00285742
Dispersion correction	-0.018663808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79805	0.88637	0.08832
y	-6.51799	6.64786	0.12988
z	9.21442	-9.09151	0.12290
μ [Debye]			0.50692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32510623	Eh
Final Single Point Energy	-1683.34377004
CPCM Dielectric	-0.01852033	Eh
Nuclear Repulsion	1585.88112669	Eh
Dispersion correction	-0.018663808	Eh

Report data

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