Fenthion_CONF31_water

Title:	Fenthion_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383418
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF31_water
S	-4.482925	-0.316577	-0.194516
S	2.060584	0.160026	-2.066358
P	2.433649	-0.056837	-0.202155
O	1.289715	0.485699	0.814288
O	2.697116	-1.572427	0.189754
O	3.703667	0.687071	0.406861
C	-2.143774	1.031749	-0.342204
C	-0.053260	0.253352	0.569809
C	-2.759584	-0.141994	0.126654
C	-0.786810	1.209697	-0.112537
C	-0.650913	-0.902513	1.031495
C	-2.008442	-1.092288	0.811227
C	-2.924713	2.074778	-1.080312
C	-4.896859	-1.893478	0.565857
C	3.113465	-1.977102	1.504877
C	3.859600	2.105457	0.274537
H	-0.298684	2.108674	-0.467839
H	-0.079160	-1.647840	1.569866
H	-2.464390	-1.998347	1.184415
H	-3.382210	1.670437	-1.985982
H	-3.733226	2.480182	-0.467953
H	-2.285867	2.905280	-1.375943
H	-4.353852	-2.722006	0.114278
H	-5.960024	-2.043248	0.384370
H	-4.732074	-1.884114	1.641935
H	2.955385	-3.050558	1.560348
H	2.527779	-1.492800	2.285495
H	4.170382	-1.762119	1.652699
H	4.874989	2.340038	0.581505
H	3.156967	2.633971	0.917856
H	3.717166	2.421806	-0.759156

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	C9	1.761685
S1	C14	1.798923
S2	P3	1.913494
P3	O5	1.587457
P3	O6	1.592873
P3	O4	1.623603
O4	C8	1.384679
O5	C15	1.437587
O6	C16	1.433054
C7	C10	1.387719
C7	C9	1.405960
C7	C13	1.497524
C8	C10	1.385023
C8	C11	1.380712
C9	C12	1.391371
C10	H17	1.082897
C11	C12	1.388315
C11	H18	1.082708
C12	H19	1.080787
C13	H21	1.092259
C13	H22	1.088694
C13	H20	1.092261
C14	H23	1.088687
C14	H24	1.088893
C14	H25	1.088662
C15	H26	1.086450
C15	H27	1.089468
C15	H28	1.088643
C16	H31	1.090360
C16	H30	1.089440
C16	H29	1.086403

Solvation input


CPCM Dielectric	-0.02655829Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1753.70191473	Eh
Nuclear Repulsion	1540.12774914	Eh
Electronic Energy	-3293.82966386	Eh
One Electron Energy	-5475.76989226	Eh
Two Electron Energy	2181.94022840	Eh
Potential Energy	-3502.52600096	Eh
Kinetic Energy	1748.82408623	Eh
Virial Ratio	2.00278920
Dispersion correction	-0.013666034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.68890	7.66611	-0.02279
y	0.25703	-0.47826	-0.22123
z	7.10840	-4.82755	2.28085
μ [Debye]			5.82495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.70191473	Eh
Final Single Point Energy	-1753.71558076
CPCM Dielectric	-0.02655829	Eh
Nuclear Repulsion	1540.12774914	Eh
Dispersion correction	-0.013666034	Eh

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