iprobenfos_CONF18_octanol

Title:	iprobenfos_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398119
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_octanol
S	-0.360440	-0.062916	-1.668586
P	0.295840	-1.116135	0.006309
O	0.843226	-0.091031	1.084997
O	1.633873	-1.778394	-0.545416
O	-0.735547	-2.005998	0.584030
C	1.857291	0.915189	0.833878
C	1.629667	-2.932520	-1.427916
C	-2.100958	0.284223	-1.188780
C	1.340056	2.219135	1.397338
C	3.155072	0.466791	1.470380
C	2.772380	-2.744520	-2.398817
C	1.759776	-4.189788	-0.596031
C	-2.226778	1.327944	-0.123636
C	-2.423605	0.965331	1.205887
C	-2.134987	2.680445	-0.446582
C	-2.521699	1.935311	2.194483
C	-2.235451	3.650003	0.539418
C	-2.426426	3.279441	1.865154
H	2.000972	1.026120	-0.245747
H	0.686491	-2.955809	-1.983666
H	-2.572627	-0.654334	-0.902853
H	-2.563538	0.613350	-2.120000
H	0.423393	2.532085	0.896824
H	1.142552	2.138215	2.467680
H	2.082763	3.004031	1.251155
H	3.925928	1.218985	1.299822
H	3.511446	-0.471685	1.046110
H	3.043908	0.339251	2.548513
H	2.807612	-3.585759	-3.091364
H	2.651879	-1.834424	-2.987235
H	3.730786	-2.698150	-1.878432
H	1.771394	-5.063252	-1.248657
H	0.922706	-4.303396	0.092964
H	2.686504	-4.188087	-0.019832
H	-2.504633	-0.080996	1.472246
H	-1.983762	2.977294	-1.478168
H	-2.675451	1.637283	3.223812
H	-2.165341	4.697083	0.273426
H	-2.503861	4.035546	2.636035

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	1.838511
S1	P2	2.084526
P2	O3	1.585572
P2	O5	1.479654
P2	O4	1.591641
O3	C6	1.450471
O4	C7	1.452870
C6	H19	1.094779
C6	C9	1.511719
C6	C10	1.513417
C7	C12	1.513170
C7	C11	1.511220
C7	H20	1.094980
C8	C13	1.496568
C8	H21	1.088630
C8	H22	1.090631
C9	H24	1.091416
C9	H25	1.090433
C9	H23	1.090286
C10	H26	1.090461
C10	H28	1.091327
C10	H27	1.089837
C11	H29	1.090204
C11	H30	1.090427
C11	H31	1.091555
C12	H32	1.090410
C12	H33	1.090095
C12	H34	1.091253
C13	C15	1.393549
C13	C14	1.392071
C14	H35	1.082734
C14	C16	1.388454
C15	H36	1.084047
C15	C17	1.386482
C16	H37	1.082580
C16	C18	1.387163
C17	H38	1.082610
C17	C18	1.389735
C18	H39	1.082566

Solvation input


CPCM Dielectric	-0.02481489Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.49303624	Eh
Nuclear Repulsion	1759.73007139	Eh
Electronic Energy	-3233.22310763	Eh
One Electron Energy	-5521.70122765	Eh
Two Electron Energy	2288.47812002	Eh
Potential Energy	-2942.11026413	Eh
Kinetic Energy	1468.61722789	Eh
Virial Ratio	2.00332000
Dispersion correction	-0.020882885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.47592	-12.44648	1.02945
y	-0.19300	1.17249	0.97949
z	0.85103	-2.00832	-1.15730
μ [Debye]			4.65815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.49303624	Eh
Final Single Point Energy	-1473.51391912
CPCM Dielectric	-0.02481489	Eh
Nuclear Repulsion	1759.73007139	Eh
Dispersion correction	-0.020882885	Eh

Report data

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