Disulfoton_CONF895_octanol

Title:	Disulfoton_CONF895_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384567
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_CONF895_octanol
S	-0.296788	0.026689	2.067026
S	-3.781926	-0.911325	-0.540234
S	2.971531	-0.005407	1.681941
P	1.294609	0.035705	0.738294
O	0.986729	-1.173514	-0.261274
O	1.052390	1.280479	-0.246654
C	-1.766913	0.212889	0.980785
C	-2.313421	-1.121386	0.510697
C	2.017355	-1.798699	-1.057265
C	1.249155	2.636554	0.187413
C	-3.064200	-1.024389	-2.205956
C	2.488854	-0.935993	-2.202070
C	1.148387	3.532427	-1.019596
C	-2.111267	0.093165	-2.579484
H	-1.519374	0.876901	0.154850
H	-2.499698	0.732338	1.598970
H	-2.613034	-1.725459	1.367974
H	-1.569005	-1.695016	-0.040766
H	2.849674	-2.079077	-0.408520
H	1.557768	-2.714259	-1.426056
H	0.489322	2.892852	0.930101
H	2.229088	2.729519	0.661405
H	-2.583170	-1.998481	-2.313100
H	-3.927093	-1.025753	-2.875089
H	3.040504	-0.059280	-1.862901
H	3.162787	-1.524772	-2.825934
H	1.659157	-0.607880	-2.828713
H	1.280649	4.568890	-0.708299
H	1.921807	3.302112	-1.752932
H	0.173870	3.450207	-1.502067
H	-1.797396	-0.021238	-3.619272
H	-2.581839	1.071057	-2.477710
H	-1.207690	0.082470	-1.969592

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	1.837351
S1	P4	2.073199
S2	C8	1.817990
S2	C11	1.817290
S3	P4	1.924637
P4	O6	1.605695
P4	O5	1.598792
O5	C9	1.444523
O6	C10	1.437383
C7	H15	1.088281
C7	H16	1.090392
C7	C8	1.516556
C8	H18	1.089641
C8	H17	1.090686
C9	H20	1.088796
C9	H19	1.091896
C9	C12	1.509023
C10	H21	1.092987
C10	H22	1.092511
C10	C13	1.506524
C11	H23	1.091662
C11	H24	1.091936
C11	C14	1.515431
C12	H25	1.089945
C12	H27	1.090292
C12	H26	1.090895
C13	H28	1.090254
C13	H29	1.090415
C13	H30	1.090514
C14	H33	1.090199
C14	H32	1.089986
C14	H31	1.092137

Solvation input


CPCM Dielectric	-0.01789662Eh
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	-2002.88640760	Eh
Nuclear Repulsion	1548.34294648	Eh
Electronic Energy	-3551.22935408	Eh
One Electron Energy	-5839.47154169	Eh
Two Electron Energy	2288.24218761	Eh
Potential Energy	-4000.72148238	Eh
Kinetic Energy	1997.83507478	Eh
Virial Ratio	2.00252840
Dispersion correction	-0.016638215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.34080	2.86492	-0.47588
y	5.87985	-5.39141	0.48845
z	-21.72419	19.77218	-1.95200
μ [Debye]			5.25566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8864076	Eh
Final Single Point Energy	-2002.90304582
CPCM Dielectric	-0.01789662	Eh
Nuclear Repulsion	1548.34294648	Eh
Dispersion correction	-0.016638215	Eh

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