Cadusafos_CONF27_octanol

Title:	Cadusafos_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387028
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_CONF27_octanol
S	1.055901	0.290001	-1.048615
S	-2.024258	-0.528119	-0.431329
P	-0.389919	0.422287	0.440919
O	-0.876213	1.947241	0.512080
O	0.036214	-0.038691	1.786542
C	2.620953	0.827277	-0.216774
C	-1.937224	-2.271967	0.196734
C	3.222767	-0.271724	0.650405
C	-0.627479	-2.978833	-0.120504
C	2.480422	2.150425	0.514159
C	-2.332172	-2.353605	1.659540
C	3.515157	-1.569782	-0.082354
C	-0.345210	-3.142881	-1.602876
C	-1.359710	2.688523	-0.622594
C	-1.324869	4.157855	-0.289362
H	3.266237	0.978898	-1.087392
H	-2.730089	-2.728345	-0.403533
H	2.575589	-0.458970	1.508509
H	4.157621	0.129632	1.054702
H	0.203854	-2.476174	0.379392
H	-0.693805	-3.968839	0.341196
H	2.049520	2.923798	-0.120952
H	3.470028	2.490496	0.824407
H	1.874327	2.061068	1.415107
H	-2.445657	-3.402636	1.940842
H	-3.283400	-1.856349	1.846186
H	-1.581122	-1.913010	2.311479
H	2.603488	-2.048871	-0.442904
H	4.015398	-2.278869	0.578604
H	4.167370	-1.406120	-0.943052
H	-0.253882	-2.183670	-2.111775
H	-1.140982	-3.706623	-2.093654
H	0.586679	-3.687292	-1.759980
H	-2.380883	2.370143	-0.847081
H	-0.739744	2.480136	-1.498241
H	-0.308279	4.503255	-0.099331
H	-1.716331	4.722520	-1.136248
H	-1.941721	4.389470	0.579172

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	1.852029
S1	P3	2.080050
S2	P3	2.082103
S2	C7	1.855544
P3	O4	1.602196
P3	O5	1.484854
O4	C14	1.439011
C6	C10	1.518135
C6	H16	1.094238
C6	C8	1.523805
C7	C11	1.517383
C7	C9	1.521753
C7	H17	1.094183
C8	C12	1.519007
C8	H18	1.090983
C8	H19	1.094758
C9	C13	1.517898
C9	H21	1.094385
C9	H20	1.092555
C10	H23	1.091431
C10	H24	1.089515
C10	H22	1.089563
C11	H26	1.089465
C11	H27	1.087761
C11	H25	1.092005
C12	H29	1.090830
C12	H28	1.091175
C12	H30	1.092231
C13	H32	1.091751
C13	H31	1.089681
C13	H33	1.090634
C14	H35	1.092950
C14	H34	1.092957
C14	C15	1.507048
C15	H36	1.090352
C15	H38	1.090185
C15	H37	1.090553

Solvation input


CPCM Dielectric	-0.02035219Eh
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	-1683.32388117	Eh
Nuclear Repulsion	1607.31354859	Eh
Electronic Energy	-3290.63742976	Eh
One Electron Energy	-5512.76227694	Eh
Two Electron Energy	2222.12484718	Eh
Potential Energy	-3361.84962341	Eh
Kinetic Energy	1678.52574224	Eh
Virial Ratio	2.00285854
Dispersion correction	-0.019584019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49494	-9.24506	0.24988
y	-4.91709	5.06132	0.14424
z	-0.42170	-0.95395	-1.37566
μ [Debye]			3.57272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32388117	Eh
Final Single Point Energy	-1683.34346519
CPCM Dielectric	-0.02035219	Eh
Nuclear Repulsion	1607.31354859	Eh
Dispersion correction	-0.019584019	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License