iprobenfos_CONF203_water

Title:	iprobenfos_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398085
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_CONF203_water
S	-0.069026	-0.718497	1.720820
P	1.262474	-0.659443	0.129096
O	0.895962	0.538860	-0.840607
O	0.851308	-1.838048	-0.860923
O	2.632300	-0.707937	0.699695
C	1.379256	1.907816	-0.741016
C	1.119493	-3.219055	-0.483195
C	-1.718149	-0.703060	0.907539
C	1.273219	2.473283	0.659528
C	2.776625	2.006087	-1.315894
C	-0.136334	-4.018058	-0.742438
C	2.310814	-3.703743	-1.278995
C	-2.134360	0.649473	0.421778
C	-2.225809	0.912376	-0.940753
C	-2.432051	1.666524	1.326684
C	-2.591409	2.173450	-1.394154
C	-2.798005	2.925575	0.876811
C	-2.873321	3.184529	-0.486892
H	0.689010	2.451582	-1.387046
H	1.353927	-3.264733	0.585026
H	-2.387406	-1.063503	1.690041
H	-1.728805	-1.442799	0.108470
H	1.956968	1.988349	1.357444
H	1.538383	3.530129	0.624030
H	0.258884	2.401417	1.050595
H	2.825699	1.579436	-2.317638
H	3.513100	1.506504	-0.686787
H	3.059543	3.056241	-1.390081
H	-0.971867	-3.657586	-0.141567
H	-0.421514	-3.980902	-1.794959
H	0.035872	-5.061307	-0.477868
H	3.199725	-3.109264	-1.066875
H	2.111725	-3.663538	-2.350990
H	2.532090	-4.738348	-1.016402
H	-2.006943	0.126662	-1.653540
H	-2.368887	1.474737	2.391501
H	-2.653676	2.364481	-2.457642
H	-3.022432	3.707663	1.590383
H	-3.152888	4.168991	-0.838680

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	1.838823
S1	P2	2.076045
P2	O3	1.584483
P2	O4	1.593206
P2	O5	1.484708
O3	C6	1.455174
O4	C7	1.456634
C6	C9	1.514107
C6	H19	1.090631
C6	C10	1.514194
C7	H20	1.094597
C7	C12	1.512437
C7	C11	1.510865
C8	C13	1.496175
C8	H21	1.090932
C8	H22	1.088962
C9	H25	1.089483
C9	H23	1.090761
C9	H24	1.090181
C10	H26	1.089922
C10	H28	1.090124
C10	H27	1.089841
C11	H29	1.090459
C11	H31	1.089964
C11	H30	1.091104
C12	H34	1.090104
C12	H33	1.091067
C12	H32	1.090212
C13	C15	1.393509
C13	C14	1.390673
C14	C16	1.389080
C14	H35	1.083196
C15	H36	1.083793
C15	C17	1.386188
C16	C18	1.387400
C16	H37	1.082302
C17	C18	1.390114
C17	H38	1.082226
C18	H39	1.082164

Solvation input


CPCM Dielectric	-0.03199184Eh
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	-1473.47860297	Eh
Nuclear Repulsion	1775.28797445	Eh
Electronic Energy	-3248.76657742	Eh
One Electron Energy	-5552.68214348	Eh
Two Electron Energy	2303.91556607	Eh
Potential Energy	-2942.10493687	Eh
Kinetic Energy	1468.62633390	Eh
Virial Ratio	2.00330395
Dispersion correction	-0.021857163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.07224	-3.85770	-1.78546
y	-0.80915	0.95412	0.14497
z	-7.63242	6.96723	-0.66519
μ [Debye]			4.85699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47860297	Eh
Final Single Point Energy	-1473.50046013
CPCM Dielectric	-0.03199184	Eh
Nuclear Repulsion	1775.28797445	Eh
Dispersion correction	-0.021857163	Eh

Report data

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