Fenthion_CONF49_gas

Title:	Fenthion_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383461
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF49_gas
S	-4.405212	-0.404302	0.686027
S	2.219875	0.025873	-2.176648
P	2.437509	0.229796	-0.297202
O	1.320177	1.062645	0.525152
O	2.458899	-1.121285	0.571781
O	3.743958	1.041829	0.111875
C	-2.184596	0.769870	-0.499440
C	-0.003881	0.685396	0.528309
C	-2.686064	0.016280	0.569735
C	-0.830712	1.088675	-0.505912
C	-0.495620	-0.052137	1.590186
C	-1.841028	-0.377480	1.601831
C	-3.056901	1.227627	-1.628884
C	-4.476928	-1.815447	-0.449371
C	2.885562	-2.358183	0.014440
C	4.067205	1.354877	1.463483
H	-0.414630	1.667024	-1.320721
H	0.158515	-0.358421	2.394696
H	-2.248851	-0.949364	2.424650
H	-2.577712	2.022828	-2.196854
H	-3.260698	0.412387	-2.325757
H	-4.019053	1.588275	-1.268777
H	-3.812664	-2.612643	-0.123128
H	-4.227393	-1.529023	-1.468913
H	-5.501084	-2.185202	-0.435860
H	2.675718	-3.123027	0.757958
H	3.955078	-2.351853	-0.199404
H	2.345179	-2.583994	-0.904349
H	3.386518	2.103194	1.868711
H	5.075619	1.760799	1.454476
H	4.049293	0.470231	2.101574

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	C14	1.812623
S1	C9	1.773664
S2	P3	1.902963
P3	O4	1.618127
P3	O6	1.591713
P3	O5	1.606552
O4	C8	1.376756
O5	C15	1.422177
O6	C16	1.424546
C7	C10	1.390928
C7	C9	1.400894
C7	C13	1.498700
C8	C11	1.383237
C8	C10	1.384159
C9	C12	1.390811
C10	H17	1.082370
C11	C12	1.384235
C11	H18	1.081175
C12	H19	1.081851
C13	H22	1.088798
C13	H20	1.088373
C13	H21	1.091687
C14	H23	1.087751
C14	H24	1.088013
C14	H25	1.088943
C15	H26	1.087125
C15	H28	1.089577
C15	H27	1.090703
C16	H30	1.087084
C16	H31	1.090908
C16	H29	1.089735

Total SCF energy

	Value	Units
Total Energy	-1753.69124419	Eh
Nuclear Repulsion	1543.83922463	Eh
Electronic Energy	-3297.53046882	Eh
One Electron Energy	-5482.32699407	Eh
Two Electron Energy	2184.79652525	Eh
Potential Energy	-3502.57508380	Eh
Kinetic Energy	1748.88383960	Eh
Virial Ratio	2.00274884
Dispersion correction	-0.013881934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.98742	7.40794	0.42053
y	-6.04124	5.29522	-0.74602
z	1.25790	-0.43624	0.82166
μ [Debye]			3.01662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.69124419	Eh
Final Single Point Energy	-1753.70512613
Nuclear Repulsion	1543.83922463	Eh
Dispersion correction	-0.013881934	Eh

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