Cadusafos_CONF161_octanol

Title:	Cadusafos_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387036
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_CONF161_octanol
S	1.577641	1.516816	-0.171507
S	-0.850473	-0.344466	-1.172123
P	-0.078393	0.507262	0.565878
O	-1.042567	1.695269	1.019523
O	0.160559	-0.422351	1.697862
C	2.681102	0.091821	-0.617561
C	-1.942272	-1.721729	-0.593613
C	3.932971	0.122947	0.248601
C	-1.112577	-2.947923	-0.228234
C	2.988169	0.164375	-2.100817
C	-2.937345	-1.285939	0.466015
C	3.686558	-0.089088	1.731554
C	-1.966863	-4.177672	0.047307
C	-1.521430	2.732770	0.141024
C	-3.027723	2.733210	0.114826
H	2.124643	-0.825072	-0.409508
H	-2.493673	-1.936261	-1.514544
H	4.469320	1.061720	0.082495
H	4.589492	-0.669654	-0.124084
H	-0.429268	-3.164661	-1.052389
H	-0.493193	-2.725158	0.642030
H	3.505580	1.089087	-2.361037
H	2.081293	0.099962	-2.701328
H	3.635412	-0.668912	-2.381561
H	-2.461017	-1.103977	1.429023
H	-3.684842	-2.066810	0.612915
H	-3.470370	-0.384391	0.167575
H	4.632292	-0.116224	2.273999
H	3.172959	-1.033372	1.919482
H	3.084145	0.710099	2.164216
H	-2.631963	-4.400006	-0.790114
H	-2.581436	-4.061935	0.940333
H	-1.333824	-5.052193	0.202456
H	-1.124156	2.605888	-0.869073
H	-1.133498	3.675139	0.528943
H	-3.446901	2.837797	1.116110
H	-3.375265	3.576971	-0.482711
H	-3.420604	1.821530	-0.335682

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	1.856664
S1	P3	2.074942
S2	P3	2.083794
S2	C7	1.850284
P3	O5	1.484138
P3	O4	1.595865
O4	C14	1.441346
C6	C10	1.516444
C6	C8	1.522623
C6	H16	1.092532
C7	C9	1.524942
C7	H17	1.094615
C7	C11	1.517529
C8	H18	1.093872
C8	H19	1.094591
C8	C12	1.518166
C9	C13	1.522501
C9	H21	1.091155
C9	H20	1.092299
C10	H22	1.091110
C10	H23	1.089581
C10	H24	1.091837
C11	H25	1.089671
C11	H26	1.090913
C11	H27	1.089023
C12	H28	1.090594
C12	H29	1.091226
C12	H30	1.090320
C13	H32	1.090225
C13	H33	1.090686
C13	H31	1.092275
C14	H35	1.090427
C14	C15	1.506521
C14	H34	1.092804
C15	H37	1.090765
C15	H38	1.090171
C15	H36	1.090513

Solvation input


CPCM Dielectric	-0.02221370Eh
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	-1683.32540487	Eh
Nuclear Repulsion	1583.37962457	Eh
Electronic Energy	-3266.70502944	Eh
One Electron Energy	-5464.77119677	Eh
Two Electron Energy	2198.06616734	Eh
Potential Energy	-3361.85484146	Eh
Kinetic Energy	1678.52943659	Eh
Virial Ratio	2.00285724
Dispersion correction	-0.018521900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.87369	1.38849	-0.48520
y	-11.32010	11.37094	0.05083
z	-1.88190	0.07517	-1.80673
μ [Debye]			4.75682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32540487	Eh
Final Single Point Energy	-1683.34392677
CPCM Dielectric	-0.0222137	Eh
Nuclear Repulsion	1583.37962457	Eh
Dispersion correction	-0.018521900	Eh

Report data

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