iprobenfos_CONF333_water

Title:	iprobenfos_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398069
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_CONF333_water
S	0.408603	1.253895	-1.222054
P	1.144029	-0.083579	0.196165
O	2.691667	-0.183131	-0.149521
O	0.753210	-1.552657	-0.269053
O	0.769621	0.308709	1.577628
C	3.606610	0.875708	0.251246
C	-0.594102	-2.073016	-0.091326
C	-0.920944	2.122749	-0.295288
C	4.248813	0.500056	1.568564
C	4.606670	1.037529	-0.868892
C	-0.878567	-2.967406	-1.274893
C	-0.682532	-2.794984	1.234981
C	-2.122652	1.270921	-0.029423
C	-2.928753	0.839219	-1.081999
C	-2.440733	0.877303	1.266941
C	-4.020980	0.020434	-0.843537
C	-3.534083	0.054232	1.507162
C	-4.323439	-0.380841	0.452918
H	3.046184	1.808782	0.368648
H	-1.305665	-1.242795	-0.102876
H	-1.168872	2.958895	-0.951056
H	-0.502363	2.538094	0.618884
H	4.808517	-0.432320	1.481820
H	4.944121	1.282952	1.871543
H	3.508464	0.390103	2.360530
H	5.177701	0.120765	-1.023496
H	5.308674	1.832206	-0.618132
H	4.117309	1.305902	-1.805117
H	-0.823734	-2.414037	-2.212363
H	-0.180449	-3.804736	-1.320699
H	-1.885614	-3.374411	-1.186991
H	-1.683864	-3.207896	1.358146
H	-0.496239	-2.124744	2.073431
H	0.029488	-3.620366	1.283489
H	-2.695007	1.139841	-2.096524
H	-1.831748	1.213741	2.095985
H	-4.638470	-0.306453	-1.670019
H	-3.765903	-0.246906	2.520514
H	-5.173576	-1.024181	0.638355

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	2.083515
S1	C8	1.838885
P2	O5	1.484086
P2	O3	1.588897
P2	O4	1.589766
O3	C6	1.455636
O4	C7	1.455201
C6	C9	1.512900
C6	H19	1.094755
C6	C10	1.510303
C7	H20	1.093491
C7	C12	1.512663
C7	C11	1.510525
C8	C13	1.496796
C8	H21	1.091165
C8	H22	1.087857
C9	H25	1.089686
C9	H24	1.090035
C9	H23	1.090925
C10	H27	1.089588
C10	H28	1.089961
C10	H26	1.091071
C11	H29	1.089988
C11	H31	1.089736
C11	H30	1.091141
C12	H32	1.090106
C12	H33	1.089461
C12	H34	1.091137
C13	C15	1.391643
C13	C14	1.394303
C14	H35	1.083638
C14	C16	1.385725
C15	C17	1.389448
C15	H36	1.082297
C16	H37	1.082230
C16	C18	1.390431
C17	H38	1.082269
C17	C18	1.387012
C18	H39	1.082130

Solvation input


CPCM Dielectric	-0.02797227Eh
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	-1473.48083700	Eh
Nuclear Repulsion	1761.09913943	Eh
Electronic Energy	-3234.57997643	Eh
One Electron Energy	-5524.66995654	Eh
Two Electron Energy	2290.08998011	Eh
Potential Energy	-2942.11665510	Eh
Kinetic Energy	1468.63581810	Eh
Virial Ratio	2.00329899
Dispersion correction	-0.021092509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46481	-4.02647	-0.56167
y	-6.75057	7.14562	0.39504
z	2.63298	-3.29503	-0.66205
μ [Debye]			2.42450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.480837	Eh
Final Single Point Energy	-1473.50192951
CPCM Dielectric	-0.02797227	Eh
Nuclear Repulsion	1761.09913943	Eh
Dispersion correction	-0.021092509	Eh

Report data

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