Cadusafos_CONF433_octanol

Title:	Cadusafos_CONF433_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387015
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_CONF433_octanol
S	1.403987	1.473519	-0.253230
S	-0.691287	-0.902623	-0.997524
P	-0.244770	0.468248	0.509666
O	-1.354875	1.617946	0.523491
O	-0.100861	-0.144858	1.854303
C	2.681846	0.137467	-0.150055
C	-1.337552	-2.368982	-0.070150
C	3.370000	0.180011	1.209701
C	-2.857157	-2.381367	-0.004034
C	3.626132	0.333489	-1.323385
C	-0.783074	-3.600528	-0.767409
C	4.316989	-0.992354	1.427108
C	-3.481624	-1.206058	0.727190
C	-1.758604	2.361460	-0.640790
C	-3.017426	3.118585	-0.307629
H	2.155684	-0.813469	-0.272974
H	-0.921204	-2.305103	0.936093
H	2.612237	0.172655	1.994515
H	3.912567	1.124440	1.309650
H	-3.266146	-2.455048	-1.015703
H	-3.135776	-3.309783	0.504893
H	3.096669	0.287664	-2.274787
H	4.379984	-0.455053	-1.330970
H	4.148584	1.290377	-1.265363
H	-1.119189	-4.495798	-0.240447
H	0.306677	-3.605566	-0.772580
H	-1.130994	-3.675859	-1.799308
H	5.158209	-0.985547	0.732840
H	3.798961	-1.947214	1.315010
H	4.731298	-0.962741	2.435798
H	-3.038807	-1.063636	1.714661
H	-4.550949	-1.368885	0.867432
H	-3.370097	-0.275388	0.170505
H	-1.927798	1.680536	-1.478814
H	-0.960296	3.052736	-0.922181
H	-3.317301	3.706557	-1.175631
H	-3.838795	2.445927	-0.058831
H	-2.863664	3.806938	0.523973

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	1.851649
S1	P3	2.076290
S2	P3	2.085734
S2	C7	1.851456
P3	O5	1.484809
P3	O4	1.598227
O4	C14	1.439222
C6	C10	1.518817
C6	C8	1.524566
C6	H16	1.093725
C7	C11	1.519974
C7	C9	1.521093
C7	H17	1.090849
C8	H19	1.093762
C8	H18	1.090959
C8	C12	1.522660
C9	H21	1.094802
C9	C13	1.518552
C9	H20	1.093698
C10	H24	1.091768
C10	H22	1.089769
C10	H23	1.090939
C11	H26	1.089775
C11	H27	1.091576
C11	H25	1.091866
C12	H28	1.090736
C12	H30	1.090864
C12	H29	1.092097
C13	H31	1.091545
C13	H32	1.090705
C13	H33	1.090176
C14	C15	1.506276
C14	H35	1.092858
C14	H34	1.092963
C15	H38	1.090429
C15	H37	1.090420
C15	H36	1.090442

Solvation input


CPCM Dielectric	-0.02124507Eh
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	-1683.32747829	Eh
Nuclear Repulsion	1571.28705893	Eh
Electronic Energy	-3254.61453722	Eh
One Electron Energy	-5440.42868273	Eh
Two Electron Energy	2185.81414551	Eh
Potential Energy	-3361.84239655	Eh
Kinetic Energy	1678.51491826	Eh
Virial Ratio	2.00286715
Dispersion correction	-0.017569584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83298	-0.86041	-0.02743
y	-9.40767	8.94964	-0.45803
z	-1.61317	-0.06309	-1.67627
μ [Debye]			4.41748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32747829	Eh
Final Single Point Energy	-1683.34504788
CPCM Dielectric	-0.02124507	Eh
Nuclear Repulsion	1571.28705893	Eh
Dispersion correction	-0.017569584	Eh

Report data

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