Cadusafos_CONF852_octanol

Title:	Cadusafos_CONF852_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386980
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_CONF852_octanol
S	1.428204	1.215284	-0.764102
S	-0.773980	-1.257699	-1.122850
P	-0.354617	0.450592	-0.014826
O	-1.431724	1.491146	-0.579522
O	-0.352841	0.206326	1.452879
C	2.666395	0.376850	0.328107
C	-1.702264	-2.276864	0.110857
C	3.923503	1.243667	0.294824
C	-3.096870	-1.715922	0.359581
C	2.898254	-1.052839	-0.119030
C	-1.707586	-3.693065	-0.442288
C	5.000493	0.735712	1.244024
C	-3.847183	-2.470570	1.448972
C	-1.391050	2.912905	-0.333467
C	-1.304606	3.292085	1.125410
H	2.249663	0.397090	1.336213
H	-1.118853	-2.253291	1.032360
H	3.658249	2.266487	0.571745
H	4.319222	1.284992	-0.724170
H	-3.022533	-0.667352	0.654215
H	-3.665301	-1.735789	-0.574061
H	3.594916	-1.552119	0.556176
H	3.315344	-1.090499	-1.126412
H	1.976526	-1.633178	-0.113643
H	-2.167426	-4.370720	0.277590
H	-0.697045	-4.057514	-0.627010
H	-2.273859	-3.762954	-1.372644
H	4.616789	0.630178	2.260614
H	5.834636	1.437053	1.279040
H	5.403082	-0.229539	0.936813
H	-4.795845	-1.978831	1.667066
H	-3.273679	-2.500554	2.377477
H	-4.074250	-3.497993	1.163700
H	-2.315743	3.287648	-0.769834
H	-0.563082	3.348294	-0.896843
H	-0.343508	3.034346	1.569209
H	-1.419202	4.373883	1.204246
H	-2.098225	2.829755	1.712217

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	1.851758
S1	P3	2.079572
S2	C7	1.849984
S2	P3	2.078904
P3	O5	1.487893
P3	O4	1.600560
O4	C14	1.443467
C6	H16	1.091033
C6	C10	1.515817
C6	C8	1.527351
C7	H17	1.090913
C7	C11	1.520402
C7	C9	1.523629
C8	H18	1.092340
C8	H19	1.093915
C8	C12	1.522796
C9	H21	1.093250
C9	H20	1.091712
C9	C13	1.522904
C10	H23	1.090963
C10	H24	1.089222
C10	H22	1.091110
C11	H26	1.090018
C11	H27	1.091381
C11	H25	1.090364
C12	H28	1.091706
C12	H29	1.090367
C12	H30	1.090030
C13	H32	1.091754
C13	H31	1.090565
C13	H33	1.090201
C14	H34	1.088993
C14	C15	1.509825
C14	H35	1.092011
C15	H37	1.090704
C15	H38	1.089919
C15	H36	1.089539

Solvation input


CPCM Dielectric	-0.01927486Eh
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	-1683.32524494	Eh
Nuclear Repulsion	1555.76719790	Eh
Electronic Energy	-3239.09244284	Eh
One Electron Energy	-5409.73728169	Eh
Two Electron Energy	2170.64483884	Eh
Potential Energy	-3361.84788995	Eh
Kinetic Energy	1678.52264501	Eh
Virial Ratio	2.00286121
Dispersion correction	-0.016981378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.07295	-2.75262	0.32033
y	-6.52999	6.67716	0.14716
z	10.65747	-10.73301	-0.07554
μ [Debye]			0.91638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32524494	Eh
Final Single Point Energy	-1683.34222632
CPCM Dielectric	-0.01927486	Eh
Nuclear Repulsion	1555.7671979	Eh
Dispersion correction	-0.016981378	Eh

Report data

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