Cadusafos_CONF417_octanol

Title:	Cadusafos_CONF417_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387017
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_CONF417_octanol
S	1.397819	1.393989	-0.895636
S	-0.732496	-1.073228	-1.090110
P	-0.313569	0.630951	0.012129
O	-1.416576	1.662905	-0.525718
O	-0.250633	0.458545	1.488284
C	2.807971	0.694323	0.079860
C	-1.928425	-2.028580	-0.048048
C	2.817446	-0.827366	0.152890
C	-1.228014	-2.789853	1.070762
C	2.933102	1.360347	1.437867
C	-3.101492	-1.194070	0.432730
C	2.979292	-1.523148	-1.186725
C	-0.213909	-3.814025	0.590467
C	-1.540139	2.983419	0.045759
C	-2.481831	3.001757	1.225240
H	3.649861	1.013615	-0.542120
H	-2.297538	-2.749129	-0.784760
H	1.923691	-1.187444	0.668735
H	3.657956	-1.099378	0.798767
H	-0.761397	-2.084636	1.759903
H	-2.009405	-3.301121	1.642078
H	3.875752	1.057934	1.898519
H	2.126730	1.072383	2.109180
H	2.938630	2.446573	1.354362
H	-3.853494	-1.856561	0.865820
H	-3.572890	-0.646426	-0.382440
H	-2.811462	-0.484272	1.206880
H	2.153869	-1.306601	-1.864293
H	3.020697	-2.605238	-1.056859
H	3.904793	-1.217006	-1.678589
H	0.585202	-3.354324	0.006470
H	-0.683852	-4.575760	-0.035293
H	0.251534	-4.323739	1.434860
H	-1.920609	3.607198	-0.762379
H	-0.556985	3.373704	0.322151
H	-3.456013	2.586404	0.965508
H	-2.082628	2.452042	2.076640
H	-2.635327	4.035060	1.539579

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	2.082093
S1	C6	1.851932
S2	P3	2.072355
S2	C7	1.851712
P3	O5	1.487521
P3	O4	1.603382
O4	C14	1.444164
C6	C8	1.523470
C6	C10	1.517705
C6	H16	1.094342
C7	C11	1.517775
C7	H17	1.094614
C7	C9	1.523761
C8	H18	1.092955
C8	H19	1.094351
C8	C12	1.518182
C9	H20	1.090861
C9	H21	1.094700
C9	C13	1.519217
C10	H23	1.088035
C10	H22	1.091899
C10	H24	1.089445
C11	H26	1.089326
C11	H25	1.091773
C11	H27	1.089605
C12	H29	1.090641
C12	H28	1.089639
C12	H30	1.091882
C13	H31	1.091309
C13	H33	1.090617
C13	H32	1.092091
C14	H34	1.089470
C14	H35	1.093301
C14	C15	1.509402
C15	H36	1.090417
C15	H37	1.089234
C15	H38	1.090910

Solvation input


CPCM Dielectric	-0.01775410Eh
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	-1683.32430076	Eh
Nuclear Repulsion	1610.69655965	Eh
Electronic Energy	-3294.02086041	Eh
One Electron Energy	-5519.75592740	Eh
Two Electron Energy	2225.73506699	Eh
Potential Energy	-3361.85274400	Eh
Kinetic Energy	1678.52844325	Eh
Virial Ratio	2.00285718
Dispersion correction	-0.020007120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67471	-1.64503	0.02968
y	-9.49388	9.41645	-0.07743
z	10.17193	-10.16420	0.00773
μ [Debye]			0.21169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32430076	Eh
Final Single Point Energy	-1683.34430788
CPCM Dielectric	-0.0177541	Eh
Nuclear Repulsion	1610.69655965	Eh
Dispersion correction	-0.020007120	Eh

Report data

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