fenitrothion_CONF15_gas

Title:	fenitrothion_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389841
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H12NO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
fenitrothion_CONF15_gas
S	-2.389277	0.339130	1.931452
P	-2.346525	0.115321	0.034812
O	-1.128190	0.833119	-0.756542
O	-2.214712	-1.367925	-0.530736
O	-3.587915	0.676632	-0.789099
O	4.816325	0.770715	0.928702
O	4.739246	-1.190927	0.083608
N	4.239722	-0.129858	0.369681
C	2.221350	-0.612705	-1.014161
C	0.182143	0.572793	-0.453766
C	2.834223	0.077959	0.036348
C	0.876650	-0.332397	-1.236802
C	0.805426	1.242062	0.585856
C	2.143525	0.996596	0.815459
C	2.896018	-1.600838	-1.921671
C	-2.899332	-2.455375	0.084198
C	-4.217024	1.908002	-0.450844
H	0.359106	-0.826263	-2.048621
H	0.256734	1.942404	1.198949
H	2.653506	1.518438	1.611569
H	3.830805	-1.221772	-2.331207
H	3.127327	-2.529169	-1.403059
H	2.238776	-1.835586	-2.757044
H	-2.456479	-3.367244	-0.307384
H	-3.960328	-2.435510	-0.166206
H	-2.784965	-2.432542	1.168387
H	-3.602758	2.755344	-0.757207
H	-4.410962	1.973124	0.620312
H	-5.158873	1.938296	-0.992310

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	1.910278
P2	O4	1.592871
P2	O3	1.620437
P2	O5	1.592152
O3	C10	1.369823
O4	C16	1.424569
O5	C17	1.423540
O6	N8	1.206651
O7	N8	1.207158
N8	C11	1.459358
C9	C12	1.391531
C9	C15	1.501718
C9	C11	1.398642
C10	C12	1.383783
C10	C13	1.384636
C11	C14	1.388514
C12	H18	1.082038
C13	H19	1.080474
C13	C14	1.379667
C14	H20	1.079903
C15	H22	1.088237
C15	H23	1.088541
C15	H21	1.088686
C16	H26	1.090443
C16	H24	1.086720
C16	H25	1.090325
C17	H28	1.090517
C17	H27	1.090490
C17	H29	1.086822

Total SCF energy

	Value	Units
Total Energy	-1520.70479584	Eh
Nuclear Repulsion	1538.33288874	Eh
Electronic Energy	-3059.03768458	Eh
One Electron Energy	-5147.02978708	Eh
Two Electron Energy	2087.99210250	Eh
Potential Energy	-3036.88137154	Eh
Kinetic Energy	1516.17657570	Eh
Virial Ratio	2.00298660
Dispersion correction	-0.012464736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.07811	5.13599	-1.94212
y	-4.40250	4.24340	-0.15909
z	-5.96755	5.05566	-0.91189
μ [Debye]			5.46853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70479584	Eh
Final Single Point Energy	-1520.71726058
Nuclear Repulsion	1538.33288874	Eh
Dispersion correction	-0.012464736	Eh

Report data

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