Cadusafos_CONF826_octanol

Title:	Cadusafos_CONF826_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386983
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_CONF826_octanol
S	1.436627	-0.516173	0.428175
S	-1.762996	-0.898880	1.036988
P	-0.306363	0.544501	0.757131
O	-0.559395	1.230914	-0.672187
O	-0.289525	1.490332	1.902063
C	2.652400	0.886273	0.341158
C	-1.828466	-1.781963	-0.593591
C	3.514752	0.712532	-0.901664
C	-1.808720	-3.283930	-0.332684
C	3.451113	0.914598	1.630317
C	-3.065549	-1.343270	-1.353255
C	2.761336	0.886024	-2.209124
C	-0.501348	-3.809697	0.233162
C	-1.540960	2.285748	-0.787123
C	-0.892830	3.643763	-0.679589
H	2.083432	1.813912	0.246581
H	-0.933798	-1.506548	-1.155884
H	4.014033	-0.260450	-0.873734
H	4.310169	1.461890	-0.840314
H	-2.643807	-3.555885	0.319750
H	-2.007209	-3.770919	-1.292336
H	4.013002	-0.009053	1.776282
H	2.801923	1.057796	2.493719
H	4.164872	1.740811	1.606819
H	-3.100942	-1.850556	-2.319516
H	-3.068580	-0.270348	-1.541908
H	-3.978118	-1.594829	-0.810769
H	3.439984	0.795668	-3.057808
H	2.292168	1.869792	-2.267648
H	1.979686	0.135671	-2.332196
H	0.333794	-3.598747	-0.436976
H	-0.549560	-4.891274	0.366407
H	-0.269610	-3.370539	1.204177
H	-2.327483	2.166705	-0.037605
H	-2.001201	2.149813	-1.765018
H	-1.646963	4.415586	-0.839054
H	-0.453713	3.804893	0.304672
H	-0.116703	3.775268	-1.434345

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	2.066702
S1	C6	1.858099
S2	P3	2.069649
S2	C7	1.855508
P3	O5	1.485176
P3	O4	1.605658
O4	C14	1.445460
C6	H16	1.092329
C6	C10	1.516798
C6	C8	1.522644
C7	C11	1.516547
C7	C9	1.524588
C7	H17	1.091997
C8	H18	1.093963
C8	C12	1.518943
C8	H19	1.094527
C9	H20	1.094075
C9	C13	1.518497
C9	H21	1.094298
C10	H24	1.092077
C10	H23	1.089686
C10	H22	1.090943
C11	H26	1.089385
C11	H27	1.091034
C11	H25	1.091903
C12	H28	1.090409
C12	H30	1.090483
C12	H29	1.091487
C13	H32	1.090820
C13	H33	1.090611
C13	H31	1.091351
C14	C15	1.508589
C14	H35	1.089302
C14	H34	1.092962
C15	H37	1.089751
C15	H36	1.090805
C15	H38	1.090561

Solvation input


CPCM Dielectric	-0.02281063Eh
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	-1683.32799126	Eh
Nuclear Repulsion	1588.04853154	Eh
Electronic Energy	-3271.37652280	Eh
One Electron Energy	-5473.86236240	Eh
Two Electron Energy	2202.48583960	Eh
Potential Energy	-3361.86111413	Eh
Kinetic Energy	1678.53312287	Eh
Virial Ratio	2.00285658
Dispersion correction	-0.018811907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.77258	-5.70031	0.07227
y	-0.29936	0.03040	-0.26896
z	-14.24049	11.94899	-2.29150
μ [Debye]			5.86738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32799126	Eh
Final Single Point Energy	-1683.34680317
CPCM Dielectric	-0.02281063	Eh
Nuclear Repulsion	1588.04853154	Eh
Dispersion correction	-0.018811907	Eh

Report data

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