iprobenfos_CONF238_water

Title:	iprobenfos_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398080
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_CONF238_water
S	0.217236	0.785618	2.228724
P	1.186898	-0.434910	0.863459
O	0.937734	0.091559	-0.620637
O	0.303739	-1.754601	0.904760
O	2.615528	-0.534424	1.255586
C	1.877274	0.932461	-1.341728
C	0.276244	-2.765400	-0.144578
C	-1.563063	0.556656	1.836551
C	1.390615	0.957843	-2.772603
C	1.954132	2.315438	-0.730643
C	1.656373	-3.339353	-0.384715
C	-0.716685	-3.808026	0.313268
C	-1.939465	0.926943	0.436649
C	-1.842820	2.245891	-0.001302
C	-2.384111	-0.047550	-0.450542
C	-2.176127	2.581074	-1.303930
C	-2.716984	0.286162	-1.757454
C	-2.611123	1.600143	-2.188651
H	2.859381	0.455622	-1.298713
H	-0.093082	-2.290152	-1.056288
H	-2.057533	1.204476	2.562235
H	-1.842763	-0.468750	2.070439
H	2.083703	1.535565	-3.383429
H	1.332913	-0.046474	-3.192925
H	0.406095	1.423461	-2.846513
H	2.339996	2.297669	0.288941
H	0.978461	2.802884	-0.725961
H	2.633881	2.929172	-1.322009
H	1.585805	-4.146084	-1.114324
H	2.348997	-2.600812	-0.789560
H	2.079884	-3.751282	0.532066
H	-1.699773	-3.371149	0.492601
H	-0.382239	-4.302608	1.226332
H	-0.827318	-4.567518	-0.460141
H	-1.497826	3.015094	0.679471
H	-2.471679	-1.075752	-0.119424
H	-2.096332	3.609513	-1.631463
H	-3.058661	-0.483369	-2.437342
H	-2.867091	1.861797	-3.207024

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	P2	2.072168
S1	C8	1.837304
P2	O3	1.594300
P2	O4	1.588477
P2	O5	1.484806
O3	C6	1.452523
O4	C7	1.457251
C6	C9	1.511583
C6	C10	1.513921
C6	H19	1.092593
C7	C11	1.513884
C7	H20	1.092464
C7	C12	1.510828
C8	H21	1.091233
C8	C13	1.496167
C8	H22	1.088298
C9	H25	1.091578
C9	H23	1.089606
C9	H24	1.090254
C10	H28	1.090157
C10	H26	1.090302
C10	H27	1.090669
C11	H30	1.090445
C11	H29	1.090011
C11	H31	1.090658
C12	H33	1.090941
C12	H32	1.090635
C12	H34	1.089600
C13	C14	1.393113
C13	C15	1.390847
C14	H35	1.083580
C14	C16	1.385742
C15	C17	1.389312
C15	H36	1.083747
C16	H37	1.082281
C16	C18	1.390747
C17	C18	1.386969
C17	H38	1.082206
C18	H39	1.082158

Solvation input


CPCM Dielectric	-0.03502675Eh
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	-1473.48004068	Eh
Nuclear Repulsion	1806.36396666	Eh
Electronic Energy	-3279.84400734	Eh
One Electron Energy	-5614.80184542	Eh
Two Electron Energy	2334.95783808	Eh
Potential Energy	-2942.10335313	Eh
Kinetic Energy	1468.62331245	Eh
Virial Ratio	2.00330699
Dispersion correction	-0.023476501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20992	-0.64548	-1.85540
y	-5.25829	5.14976	-0.10852
z	-15.90021	13.94042	-1.95979
μ [Debye]			6.86524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48004068	Eh
Final Single Point Energy	-1473.50351718
CPCM Dielectric	-0.03502675	Eh
Nuclear Repulsion	1806.36396666	Eh
Dispersion correction	-0.023476501	Eh

Report data

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