Disulfoton_CONF920_octanol

Title:	Disulfoton_CONF920_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384565
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF920_octanol
S	0.177441	-1.788612	-0.803689
S	-3.915609	-0.036619	-0.769344
S	0.460321	0.471130	1.753201
P	1.212801	-0.235978	0.121095
O	2.614113	-0.996936	0.224765
O	1.533497	0.853376	-1.008421
C	-1.553896	-1.432441	-0.338527
C	-2.128025	-0.215405	-1.037250
C	3.768421	-0.332071	0.781753
C	0.914471	2.142229	-1.140240
C	-3.995724	1.040158	0.692582
C	4.778275	-1.382113	1.162374
C	1.985457	3.199527	-1.222236
C	-3.619837	0.383593	2.005400
H	-1.613437	-1.357741	0.745874
H	-2.089043	-2.334722	-0.637601
H	-1.979482	-0.296871	-2.114912
H	-1.640818	0.704831	-0.710917
H	4.176040	0.356048	0.038665
H	3.470395	0.250532	1.656899
H	0.308515	2.120907	-2.047442
H	0.250712	2.333125	-0.294332
H	-3.383526	1.924691	0.505806
H	-5.032986	1.379288	0.722978
H	5.656278	-0.895091	1.586868
H	4.380885	-2.065658	1.912643
H	5.104039	-1.961690	0.298719
H	1.518893	4.174720	-1.366918
H	2.572110	3.241800	-0.303803
H	2.660879	3.026014	-2.060520
H	-4.220131	-0.506951	2.191597
H	-2.567940	0.100745	2.031529
H	-3.786587	1.080185	2.830195

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	C7	1.827775
S1	P4	2.082755
S2	C8	1.816369
S2	C11	1.817442
S3	P4	1.931320
P4	O5	1.597961
P4	O6	1.601669
O5	C9	1.443852
O6	C10	1.435866
C7	H16	1.090843
C7	H15	1.088600
C7	C8	1.516250
C8	H17	1.090897
C8	H18	1.091191
C9	H19	1.091715
C9	C12	1.505744
C9	H20	1.092761
C10	H21	1.091170
C10	C13	1.507187
C10	H22	1.092052
C11	H24	1.091717
C11	C14	1.515209
C11	H23	1.091820
C12	H26	1.089980
C12	H25	1.090080
C12	H27	1.089923
C13	H30	1.090423
C13	H28	1.090695
C13	H29	1.090627
C14	H32	1.089575
C14	H33	1.092398
C14	H31	1.089996

Solvation input


CPCM Dielectric	-0.01709852Eh
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	-2002.88376998	Eh
Nuclear Repulsion	1526.16942791	Eh
Electronic Energy	-3529.05319789	Eh
One Electron Energy	-5795.40693681	Eh
Two Electron Energy	2266.35373893	Eh
Potential Energy	-4000.73242830	Eh
Kinetic Energy	1997.84865833	Eh
Virial Ratio	2.00252027
Dispersion correction	-0.015590198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.35026	-1.64886	0.70140
y	10.87273	-9.63901	1.23373
z	3.76059	-4.03420	-0.27361
μ [Debye]			3.67367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88376998	Eh
Final Single Point Energy	-2002.89936018
CPCM Dielectric	-0.01709852	Eh
Nuclear Repulsion	1526.16942791	Eh
Dispersion correction	-0.015590198	Eh

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