iprobenfos_CONF31_gas

Title:	iprobenfos_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398132
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_gas
S	-0.092552	0.099821	-1.707691
P	0.313628	-1.117045	-0.054635
O	0.811042	-0.198874	1.134572
O	1.658579	-1.826809	-0.551476
O	-0.808810	-1.994654	0.319078
C	1.568941	1.021443	1.058613
C	1.571951	-2.954986	-1.450081
C	-1.848928	0.493341	-1.353994
C	1.222337	1.816686	2.299495
C	3.051553	0.721605	0.949727
C	2.716137	-2.828291	-2.432541
C	1.610285	-4.237550	-0.643880
C	-2.040084	1.395048	-0.173073
C	-2.509586	0.886030	1.032803
C	-1.757839	2.755864	-0.266807
C	-2.715040	1.726089	2.118513
C	-1.958571	3.594217	0.817197
C	-2.443449	3.081187	2.013554
H	1.241011	1.578766	0.175488
H	0.626463	-2.906267	-2.002063
H	-2.386813	-0.445253	-1.233258
H	-2.205578	0.966293	-2.269877
H	1.739795	2.775970	2.280531
H	0.152239	2.012026	2.352295
H	1.525783	1.287211	3.203890
H	3.613253	1.656350	0.953469
H	3.295953	0.190064	0.031196
H	3.391995	0.120838	1.794128
H	2.693647	-3.658090	-3.139176
H	2.645413	-1.901228	-3.001264
H	3.679132	-2.848360	-1.920529
H	2.537009	-4.314346	-0.073732
H	1.550888	-5.099821	-1.308748
H	0.769802	-4.287116	0.046861
H	-2.704837	-0.174677	1.124733
H	-1.379191	3.161339	-1.198035
H	-3.084725	1.316485	3.049371
H	-1.740938	4.650639	0.728747
H	-2.604363	3.736154	2.859835

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	1.834344
S1	P2	2.092448
P2	O5	1.472999
P2	O3	1.582616
P2	O4	1.599847
O3	C6	1.438525
O4	C7	1.444915
C6	C9	1.514046
C6	H19	1.094558
C6	C10	1.516541
C7	C12	1.515388
C7	C11	1.513420
C7	H20	1.095904
C8	H21	1.088511
C8	H22	1.090745
C8	C13	1.498062
C9	H23	1.090114
C9	H25	1.091033
C9	H24	1.089062
C10	H27	1.089021
C10	H26	1.090536
C10	H28	1.090795
C11	H31	1.090834
C11	H30	1.089905
C11	H29	1.090140
C12	H34	1.089032
C12	H33	1.090453
C12	H32	1.090772
C13	C15	1.392935
C13	C14	1.390564
C14	H35	1.082439
C14	C16	1.388048
C15	C17	1.384989
C15	H36	1.083960
C16	H37	1.082099
C16	C18	1.386026
C17	C18	1.389092
C17	H38	1.082227
C18	H39	1.082158

Total SCF energy

	Value	Units
Total Energy	-1473.46921668	Eh
Nuclear Repulsion	1769.81193257	Eh
Electronic Energy	-3243.28114925	Eh
One Electron Energy	-5540.86762708	Eh
Two Electron Energy	2297.58647783	Eh
Potential Energy	-2942.13427316	Eh
Kinetic Energy	1468.66505648	Eh
Virial Ratio	2.00327111
Dispersion correction	-0.021256190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.99295	-11.41424	0.57871
y	-0.57763	1.31241	0.73478
z	1.88205	-2.34939	-0.46733
μ [Debye]			2.65761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.46921668	Eh
Final Single Point Energy	-1473.49047287
Nuclear Repulsion	1769.81193257	Eh
Dispersion correction	-0.021256190	Eh

Report data

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