iprobenfos_CONF18_water

Title:	iprobenfos_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398089
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_CONF18_water
S	-0.360365	-0.078019	-1.667603
P	0.297412	-1.120628	0.008904
O	0.834506	-0.092206	1.089728
O	1.636425	-1.784025	-0.534850
O	-0.731319	-2.014087	0.593078
C	1.845834	0.920348	0.835070
C	1.629584	-2.934968	-1.426825
C	-2.099163	0.280759	-1.188514
C	1.321714	2.222155	1.395425
C	3.144557	0.478623	1.472683
C	2.768675	-2.740395	-2.399376
C	1.761852	-4.195578	-0.601649
C	-2.217887	1.324433	-0.122905
C	-2.419495	0.963116	1.206349
C	-2.117025	2.676124	-0.446415
C	-2.511972	1.933884	2.194942
C	-2.212634	3.646553	0.539384
C	-2.407246	3.277415	1.865163
H	1.986802	1.027119	-0.244851
H	0.684478	-2.952773	-1.978503
H	-2.579065	-0.654027	-0.905080
H	-2.555452	0.615784	-2.120295
H	0.403389	2.528536	0.894292
H	1.127214	2.142309	2.466109
H	2.061147	3.008811	1.245764
H	3.910637	1.234318	1.299219
H	3.504323	-0.459305	1.050760
H	3.032980	0.355120	2.550894
H	2.799976	-3.578097	-3.095691
H	2.644870	-1.826956	-2.981188
H	3.727900	-2.698202	-1.880963
H	1.771011	-5.063931	-1.260319
H	0.927088	-4.312330	0.089232
H	2.691052	-4.196506	-0.030184
H	-2.511302	-0.082285	1.472261
H	-1.963607	2.970574	-1.478039
H	-2.669843	1.637515	3.223786
H	-2.135933	4.692778	0.273361
H	-2.480704	4.033921	2.635555

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	1.838931
S1	P2	2.080956
P2	O3	1.585655
P2	O5	1.482503
P2	O4	1.590195
O3	C6	1.453582
O4	C7	1.456137
C6	H19	1.094304
C6	C9	1.511093
C6	C10	1.512730
C7	C12	1.512464
C7	C11	1.510378
C7	H20	1.094482
C8	C13	1.496287
C8	H21	1.088332
C8	H22	1.090256
C9	H24	1.091132
C9	H25	1.089948
C9	H23	1.090103
C10	H26	1.089974
C10	H28	1.090982
C10	H27	1.089569
C11	H29	1.089761
C11	H30	1.090048
C11	H31	1.091167
C12	H32	1.089939
C12	H33	1.089853
C12	H34	1.090865
C13	C15	1.393521
C13	C14	1.392161
C14	H35	1.082590
C14	C16	1.388618
C15	H36	1.083737
C15	C17	1.386605
C16	H37	1.082256
C16	C18	1.387371
C17	H38	1.082238
C17	C18	1.389902
C18	H39	1.082221

Solvation input


CPCM Dielectric	-0.03095549Eh
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	-1473.48259725	Eh
Nuclear Repulsion	1760.88796274	Eh
Electronic Energy	-3234.37055999	Eh
One Electron Energy	-5524.21147187	Eh
Two Electron Energy	2289.84091188	Eh
Potential Energy	-2942.11386979	Eh
Kinetic Energy	1468.63127255	Eh
Virial Ratio	2.00330330
Dispersion correction	-0.020937036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.40311	-12.31452	1.08859
y	-0.09494	1.19436	1.09943
z	0.79431	-2.09513	-1.30082
μ [Debye]			5.13790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48259725	Eh
Final Single Point Energy	-1473.50353428
CPCM Dielectric	-0.03095549	Eh
Nuclear Repulsion	1760.88796274	Eh
Dispersion correction	-0.020937036	Eh

Report data

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