iprobenfos_CONF457_water

Title:	iprobenfos_CONF457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398062
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF457_water
S	-0.524757	-0.415138	-0.105946
P	1.325896	-0.699640	0.799543
O	2.251184	0.538133	0.438130
O	1.954050	-1.878650	-0.064375
O	1.247384	-0.886110	2.268604
C	2.457561	1.024251	-0.918604
C	1.466340	-3.250300	0.038243
C	-1.282436	0.738040	1.116585
C	2.007438	2.465926	-0.961914
C	3.917625	0.839596	-1.264080
C	1.451707	-3.816195	-1.362222
C	2.363908	-4.016038	0.982633
C	-2.469998	1.380765	0.470489
C	-2.320356	2.555089	-0.263037
C	-3.732015	0.803082	0.574847
C	-3.414984	3.147339	-0.874821
C	-4.828437	1.393973	-0.038325
C	-4.672302	2.566738	-0.764781
H	1.846136	0.438337	-1.610568
H	0.445543	-3.236881	0.432896
H	-0.542570	1.485901	1.397909
H	-1.564282	0.168145	1.999391
H	2.149327	2.864140	-1.966558
H	0.949061	2.561172	-0.714152
H	2.583796	3.082500	-0.270534
H	4.208424	-0.209996	-1.219827
H	4.560887	1.409178	-0.591720
H	4.098546	1.192290	-2.279530
H	0.798863	-3.240964	-2.019159
H	2.454025	-3.832598	-1.792822
H	1.080062	-4.840253	-1.337670
H	2.016131	-5.045999	1.061571
H	2.353239	-3.584275	1.983193
H	3.392848	-4.034894	0.620692
H	-1.339934	3.008548	-0.352129
H	-3.857521	-0.112870	1.139870
H	-3.287851	4.064754	-1.434611
H	-5.805897	0.938589	0.053306
H	-5.527990	3.030638	-1.237873

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	C8	1.843496
S1	P2	2.079848
P2	O5	1.482928
P2	O4	1.590911
P2	O3	1.587091
O3	C6	1.455895
O4	C7	1.459389
C6	C9	1.510931
C6	C10	1.511700
C6	H19	1.093595
C7	C11	1.510547
C7	C12	1.511243
C7	H20	1.094512
C8	C13	1.496943
C8	H22	1.087917
C8	H21	1.088963
C9	H25	1.091035
C9	H23	1.089962
C9	H24	1.091155
C10	H26	1.090030
C10	H28	1.090075
C10	H27	1.090998
C11	H30	1.091021
C11	H29	1.090258
C11	H31	1.089687
C12	H34	1.090905
C12	H33	1.089795
C12	H32	1.089954
C13	C14	1.392656
C13	C15	1.391868
C14	H35	1.083877
C14	C16	1.386813
C15	H36	1.083499
C15	C17	1.388263
C16	H37	1.082210
C16	C18	1.389264
C17	C18	1.388342
C17	H38	1.082219
C18	H39	1.082230

Solvation input


CPCM Dielectric	-0.03417465Eh
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	-1473.48157102	Eh
Nuclear Repulsion	1693.68486688	Eh
Electronic Energy	-3167.16643790	Eh
One Electron Energy	-5389.00448474	Eh
Two Electron Energy	2221.83804684	Eh
Potential Energy	-2942.09862697	Eh
Kinetic Energy	1468.61705595	Eh
Virial Ratio	2.00331231
Dispersion correction	-0.018042905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.33979	-8.87794	-0.53815
y	-2.75721	2.89778	0.14057
z	-9.36659	7.27752	-2.08906
μ [Debye]			5.49496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48157102	Eh
Final Single Point Energy	-1473.49961392
CPCM Dielectric	-0.03417465	Eh
Nuclear Repulsion	1693.68486688	Eh
Dispersion correction	-0.018042905	Eh

Report data

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