iprobenfos_CONF31_water

Title:	iprobenfos_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398074
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_CONF31_water
S	-0.136128	0.054651	-1.739784
P	0.282561	-1.102873	-0.066774
O	0.734903	-0.158948	1.121037
O	1.629079	-1.826296	-0.513588
O	-0.826194	-1.990977	0.358515
C	1.526689	1.054806	1.045944
C	1.582437	-2.979814	-1.403912
C	-1.880446	0.524130	-1.399047
C	1.276900	1.795703	2.339709
C	2.990823	0.733895	0.832446
C	2.700598	-2.812380	-2.404766
C	1.703205	-4.238257	-0.574347
C	-2.053424	1.401147	-0.197658
C	-2.625351	0.895796	0.965844
C	-1.659986	2.738108	-0.231050
C	-2.810182	1.712171	2.074879
C	-1.841903	3.553270	0.875545
C	-2.418752	3.042006	2.032661
H	1.153056	1.651138	0.208999
H	0.625983	-2.985259	-1.936439
H	-2.474807	-0.384810	-1.324863
H	-2.184440	1.041753	-2.309641
H	1.796228	2.753281	2.315081
H	0.215640	1.996312	2.488352
H	1.649554	1.233442	3.197720
H	3.571967	1.652993	0.906501
H	3.182799	0.307293	-0.151309
H	3.358910	0.042711	1.591878
H	2.700916	-3.655820	-3.094893
H	2.575455	-1.901954	-2.991301
H	3.673056	-2.780103	-1.911284
H	2.643515	-4.258614	-0.021772
H	1.677163	-5.110674	-1.227189
H	0.880019	-4.329553	0.134289
H	-2.940042	-0.139561	1.003408
H	-1.213283	3.144333	-1.131055
H	-3.261563	1.306478	2.970952
H	-1.537590	4.591089	0.834910
H	-2.561798	3.679338	2.895584

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	1.838248
S1	P2	2.077047
P2	O3	1.583194
P2	O5	1.482881
P2	O4	1.592512
O3	C6	1.451125
O4	C7	1.457894
C6	C9	1.511672
C6	H19	1.093476
C6	C10	1.514019
C7	C12	1.512098
C7	C11	1.509976
C7	H20	1.094723
C8	H21	1.088550
C8	H22	1.090655
C8	C13	1.497470
C9	H23	1.089616
C9	H25	1.091417
C9	H24	1.090235
C10	H27	1.089320
C10	H26	1.089933
C10	H28	1.090853
C11	H29	1.089801
C11	H30	1.090211
C11	H31	1.090982
C12	H32	1.090842
C12	H34	1.090016
C12	H33	1.089951
C13	C15	1.394049
C13	C14	1.391480
C14	H35	1.082777
C14	C16	1.389456
C15	C17	1.386411
C15	H36	1.083776
C16	H37	1.082256
C16	C18	1.386889
C17	C18	1.390346
C17	H38	1.082278
C18	H39	1.082262

Solvation input


CPCM Dielectric	-0.03187668Eh
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	-1473.48128898	Eh
Nuclear Repulsion	1769.59404685	Eh
Electronic Energy	-3243.07533583	Eh
One Electron Energy	-5541.65045883	Eh
Two Electron Energy	2298.57512300	Eh
Potential Energy	-2942.11738499	Eh
Kinetic Energy	1468.63609601	Eh
Virial Ratio	2.00329911
Dispersion correction	-0.021370962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.43720	-11.44469	0.99250
y	-0.49711	1.85801	1.36090
z	1.92510	-2.98543	-1.06033
μ [Debye]			5.05901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.48128898	Eh
Final Single Point Energy	-1473.50265994
CPCM Dielectric	-0.03187668	Eh
Nuclear Repulsion	1769.59404685	Eh
Dispersion correction	-0.021370962	Eh

Report data

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