iprobenfos_CONF201_octanol

Title:	iprobenfos_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398118
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_CONF201_octanol
S	-0.316809	-0.830621	1.747580
P	1.220013	-0.767180	0.351255
O	1.035909	0.515698	-0.565815
O	0.895827	-1.869812	-0.751853
O	2.493639	-0.898849	1.094758
C	1.805369	1.732192	-0.373688
C	1.114079	-3.277373	-0.465943
C	-1.844508	-0.679912	0.740009
C	1.601552	2.557379	-1.623988
C	1.370741	2.458222	0.881264
C	-0.086365	-4.039236	-0.979010
C	2.409534	-3.700947	-1.123409
C	-2.131221	0.710727	0.264678
C	-2.428018	1.725223	1.172915
C	-2.114777	1.007980	-1.093382
C	-2.693753	3.011967	0.731270
C	-2.384930	2.295826	-1.538950
C	-2.670484	3.302031	-0.628067
H	2.860097	1.456947	-0.292280
H	1.191477	-3.422922	0.616555
H	-2.625492	-1.026678	1.419138
H	-1.803313	-1.389873	-0.085231
H	1.903906	2.010774	-2.518053
H	0.558798	2.859142	-1.737159
H	2.208121	3.461354	-1.567142
H	0.308120	2.703916	0.851325
H	1.930593	3.389708	0.971044
H	1.566695	1.875763	1.782322
H	-1.003817	-3.725515	-0.479268
H	-0.212624	-3.906136	-2.054926
H	0.046025	-5.104290	-0.786725
H	3.255790	-3.128819	-0.741961
H	2.363325	-3.571377	-2.206205
H	2.602562	-4.754600	-0.919224
H	-2.443692	1.510176	2.235308
H	-1.886861	0.227854	-1.809930
H	-2.918919	3.791461	1.448098
H	-2.365979	2.512137	-2.599586
H	-2.875372	4.307419	-0.973420

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	1.836240
S1	P2	2.077395
P2	O3	1.587667
P2	O5	1.480627
P2	O4	1.593029
O3	C6	1.452184
O4	C7	1.452793
C6	C10	1.513580
C6	H19	1.093087
C6	C9	1.511861
C7	H20	1.094978
C7	C12	1.513235
C7	C11	1.511535
C8	C13	1.497338
C8	H22	1.089386
C8	H21	1.091512
C9	H23	1.090664
C9	H24	1.091423
C9	H25	1.090105
C10	H26	1.091066
C10	H27	1.090487
C10	H28	1.090670
C11	H29	1.090817
C11	H31	1.090340
C11	H30	1.091445
C12	H32	1.090405
C12	H34	1.090475
C12	H33	1.091499
C13	C14	1.393623
C13	C15	1.390308
C14	H35	1.084052
C14	C16	1.386137
C15	C17	1.389266
C15	H36	1.083505
C16	C18	1.390135
C16	H37	1.082660
C17	C18	1.386974
C17	H38	1.082635
C18	H39	1.082614

Solvation input


CPCM Dielectric	-0.02592785Eh
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	-1473.49074622	Eh
Nuclear Repulsion	1769.89242612	Eh
Electronic Energy	-3243.38317234	Eh
One Electron Energy	-5541.74220201	Eh
Two Electron Energy	2298.35902967	Eh
Potential Energy	-2942.11098349	Eh
Kinetic Energy	1468.62023727	Eh
Virial Ratio	2.00331638
Dispersion correction	-0.021804331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19284	-2.57058	-1.37774
y	0.81537	-0.69592	0.11945
z	-9.57946	8.62009	-0.95936
μ [Debye]			4.27809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.49074622	Eh
Final Single Point Energy	-1473.51255055
CPCM Dielectric	-0.02592785	Eh
Nuclear Repulsion	1769.89242612	Eh
Dispersion correction	-0.021804331	Eh

Report data

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