Cadusafos_CONF105_octanol

Title:	Cadusafos_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387053
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_CONF105_octanol
S	1.531522	1.415697	-0.274038
S	-1.037314	-0.390105	-0.975671
P	-0.135692	0.577478	0.632674
O	-1.009339	1.859273	1.012110
O	0.123076	-0.258510	1.832037
C	2.521747	-0.113885	-0.623929
C	-2.130544	-1.676928	-0.215342
C	3.848312	-0.035755	0.119360
C	-1.349865	-2.923178	0.181302
C	2.686911	-0.257507	-2.123425
C	-3.011919	-1.138793	0.897499
C	3.723620	-0.062016	1.631905
C	-0.630967	-3.606435	-0.969427
C	-1.499023	2.816663	0.051704
C	-3.003001	2.771454	-0.022171
H	1.951036	-0.962696	-0.241121
H	-2.768498	-1.922944	-1.069841
H	4.398262	0.852728	-0.202571
H	4.442706	-0.894344	-0.208237
H	-0.647386	-2.679293	0.980168
H	-2.074245	-3.621234	0.613226
H	3.221381	0.589535	-2.554799
H	1.722741	-0.344010	-2.623172
H	3.259420	-1.160880	-2.343706
H	-3.746606	-1.900655	1.165965
H	-3.558825	-0.248655	0.589551
H	-2.444124	-0.903048	1.796537
H	3.205731	-0.960002	1.971703
H	3.177286	0.801416	2.011907
H	4.710286	-0.055773	2.095834
H	-0.169509	-4.536748	-0.636393
H	0.159758	-2.982016	-1.387041
H	-1.321034	-3.854294	-1.778492
H	-1.064574	2.639638	-0.935089
H	-1.150916	3.792522	0.389511
H	-3.458253	2.916026	0.957623
H	-3.350792	3.575020	-0.672452
H	-3.356798	1.828992	-0.438888

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	1.855422
S1	P3	2.074690
S2	C7	1.851801
S2	P3	2.082285
P3	O5	1.484691
P3	O4	1.596944
O4	C14	1.441793
C6	C8	1.522615
C6	H16	1.092123
C6	C10	1.515386
C7	C9	1.523130
C7	H17	1.094385
C7	C11	1.518165
C8	H18	1.093383
C8	C12	1.517903
C8	H19	1.094440
C9	C13	1.519155
C9	H21	1.094791
C9	H20	1.091395
C10	H24	1.091958
C10	H23	1.089428
C10	H22	1.090514
C11	H27	1.089145
C11	H25	1.091912
C11	H26	1.089167
C12	H30	1.090311
C12	H29	1.090136
C12	H28	1.090894
C13	H31	1.090567
C13	H32	1.090663
C13	H33	1.091885
C14	H35	1.089767
C14	C15	1.506470
C14	H34	1.092632
C15	H37	1.090661
C15	H38	1.089523
C15	H36	1.090024

Solvation input


CPCM Dielectric	-0.02195150Eh
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	-1683.32520152	Eh
Nuclear Repulsion	1598.58924281	Eh
Electronic Energy	-3281.91444433	Eh
One Electron Energy	-5495.14375240	Eh
Two Electron Energy	2213.22930807	Eh
Potential Energy	-3361.86725360	Eh
Kinetic Energy	1678.54205208	Eh
Virial Ratio	2.00284959
Dispersion correction	-0.019114368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20684	-0.80876	-0.60192
y	-11.11699	10.97677	-0.14023
z	-3.58538	1.81298	-1.77240
μ [Debye]			4.77111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32520152	Eh
Final Single Point Energy	-1683.34431589
CPCM Dielectric	-0.0219515	Eh
Nuclear Repulsion	1598.58924281	Eh
Dispersion correction	-0.019114368	Eh

Report data

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