Disulfoton_CONF854_octanol

Title:	Disulfoton_CONF854_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384573
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_CONF854_octanol
S	-0.058273	-0.192644	-1.431144
S	-3.447954	-0.613020	1.410291
S	0.804277	1.998652	1.022109
P	1.347304	0.489263	-0.038984
O	1.774447	-0.741336	0.879398
O	2.627962	0.643627	-0.988404
C	-1.628236	0.096719	-0.544367
C	-1.837370	-0.854741	0.616434
C	2.216510	-2.014940	0.359800
C	2.719601	1.690696	-1.977514
C	-4.548667	-1.426607	0.212998
C	3.707543	-2.173854	0.520207
C	3.533090	2.853324	-1.467808
C	-5.970665	-1.412533	0.741934
H	-2.391144	-0.037390	-1.312422
H	-1.657085	1.136715	-0.220581
H	-1.093359	-0.681778	1.395068
H	-1.739684	-1.894205	0.297816
H	1.680413	-2.769630	0.935047
H	1.919255	-2.134156	-0.684576
H	3.190288	1.231776	-2.845730
H	1.722813	2.017471	-2.282481
H	-4.499689	-0.912160	-0.747529
H	-4.206765	-2.452012	0.060820
H	4.260931	-1.447796	-0.074135
H	4.011300	-2.076280	1.562565
H	3.995123	-3.170210	0.182514
H	3.642054	3.587483	-2.266484
H	3.047701	3.343300	-0.625464
H	4.531403	2.540899	-1.163196
H	-6.335209	-0.395457	0.889302
H	-6.636143	-1.901794	0.030003
H	-6.051840	-1.943104	1.691089

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	P4	2.092547
S1	C7	1.826168
S2	C8	1.811800
S2	C11	1.818517
S3	P4	1.923292
P4	O6	1.601659
P4	O5	1.593816
O5	C9	1.444808
O6	C10	1.443291
C7	H16	1.089615
C7	H15	1.090836
C7	C8	1.515412
C8	H17	1.090752
C8	H18	1.091579
C9	C12	1.508033
C9	H20	1.092380
C9	H19	1.089893
C10	C13	1.507736
C10	H21	1.089015
C10	H22	1.092416
C11	H23	1.090718
C11	H24	1.091563
C11	C14	1.517251
C12	H26	1.090091
C12	H27	1.090626
C12	H25	1.089330
C13	H30	1.089508
C13	H29	1.088679
C13	H28	1.090296
C14	H33	1.090408
C14	H32	1.090451
C14	H31	1.090437

Solvation input


CPCM Dielectric	-0.01927913Eh
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	-2002.88511747	Eh
Nuclear Repulsion	1502.98732184	Eh
Electronic Energy	-3505.87243932	Eh
One Electron Energy	-5749.27072191	Eh
Two Electron Energy	2243.39828259	Eh
Potential Energy	-4000.73289188	Eh
Kinetic Energy	1997.84777441	Eh
Virial Ratio	2.00252138
Dispersion correction	-0.014201190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.58210	3.72538	0.14327
y	-8.23940	6.60594	-1.63347
z	-5.18930	3.05044	-2.13886
μ [Debye]			6.85035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88511747	Eh
Final Single Point Energy	-2002.89931866
CPCM Dielectric	-0.01927913	Eh
Nuclear Repulsion	1502.98732184	Eh
Dispersion correction	-0.014201190	Eh

Report data

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