Cadusafos_CONF378_octanol

Title:	Cadusafos_CONF378_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387019
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_CONF378_octanol
S	1.032573	0.479596	-0.928688
S	-2.039050	-0.316917	-0.128152
P	-0.272609	0.389205	0.697753
O	-0.684436	1.868998	1.130725
O	0.249371	-0.393754	1.846808
C	2.632553	-0.162887	-0.254307
C	-1.516695	-2.048592	-0.526035
C	3.554961	0.960320	0.193011
C	-1.961932	-2.985212	0.590709
C	3.250046	-1.006098	-1.358840
C	-2.074617	-2.390398	-1.896183
C	3.054614	1.781514	1.367622
C	-1.481900	-4.415950	0.391120
C	-0.623852	3.063244	0.329378
C	-1.698249	3.133947	-0.726852
H	2.380146	-0.802629	0.592146
H	-0.424667	-2.045867	-0.587556
H	3.770797	1.612620	-0.657945
H	4.505746	0.491487	0.466150
H	-1.574069	-2.607472	1.538821
H	-3.052555	-2.964636	0.668974
H	2.600962	-1.831999	-1.648587
H	4.191776	-1.430064	-1.005455
H	3.469636	-0.414508	-2.249253
H	-1.758266	-3.391008	-2.193705
H	-1.711214	-1.695193	-2.652746
H	-3.165915	-2.370147	-1.908293
H	2.165244	2.359708	1.115581
H	3.816688	2.494175	1.684714
H	2.814721	1.152643	2.225981
H	-1.924843	-4.884486	-0.488502
H	-1.749841	-5.028960	1.252735
H	-0.396061	-4.460731	0.282789
H	0.367429	3.152266	-0.119222
H	-0.736413	3.877273	1.043989
H	-1.648242	4.113710	-1.204060
H	-1.568881	2.384641	-1.508301
H	-2.694792	3.022864	-0.298830

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	1.851354
S1	P3	2.087338
S2	C7	1.851989
S2	P3	2.073895
P3	O5	1.485199
P3	O4	1.595886
O4	C14	1.439462
C6	H16	1.090625
C6	C10	1.520623
C6	C8	1.520698
C7	H17	1.093763
C7	C11	1.518359
C7	C9	1.524011
C8	H18	1.093712
C8	H19	1.094715
C8	C12	1.518031
C9	C13	1.522261
C9	H21	1.093621
C9	H20	1.091807
C10	H24	1.091345
C10	H22	1.089668
C10	H23	1.091551
C11	H27	1.091553
C11	H25	1.090788
C11	H26	1.089844
C12	H28	1.090327
C12	H29	1.090500
C12	H30	1.090783
C13	H32	1.090850
C13	H31	1.090623
C13	H33	1.092148
C14	H35	1.089028
C14	C15	1.508294
C14	H34	1.091698
C15	H38	1.090248
C15	H36	1.090946
C15	H37	1.090348

Solvation input


CPCM Dielectric	-0.02202488Eh
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	-1683.32464971	Eh
Nuclear Repulsion	1585.09450557	Eh
Electronic Energy	-3268.41915528	Eh
One Electron Energy	-5468.05238474	Eh
Two Electron Energy	2199.63322946	Eh
Potential Energy	-3361.85202956	Eh
Kinetic Energy	1678.52737985	Eh
Virial Ratio	2.00285802
Dispersion correction	-0.018329499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.64317	-7.00126	0.64191
y	-7.69836	7.97796	0.27960
z	-6.38224	4.61060	-1.77165
μ [Debye]			4.84208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32464971	Eh
Final Single Point Energy	-1683.34297921
CPCM Dielectric	-0.02202488	Eh
Nuclear Repulsion	1585.09450557	Eh
Dispersion correction	-0.018329499	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License