Cadusafos_CONF1056_gas

Title:	Cadusafos_CONF1056_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387159
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF1056_gas
S	1.504391	0.982446	-0.456549
S	-0.826619	-1.290613	-0.554253
P	-0.325634	0.478317	0.397760
O	-1.336744	1.522138	-0.290141
O	-0.341619	0.458385	1.878173
C	2.648575	0.395558	0.872104
C	-2.391316	-1.707085	0.346617
C	3.976677	1.129587	0.696787
C	-3.312827	-2.438371	-0.627656
C	2.774992	-1.116928	0.861302
C	-2.086850	-2.483539	1.614733
C	4.735043	0.817822	-0.585348
C	-2.785093	-3.767398	-1.148580
C	-1.386749	2.874685	0.182521
C	-2.505353	3.582324	-0.543046
H	2.200373	0.716187	1.812770
H	-2.867787	-0.759584	0.605792
H	4.598346	0.866344	1.558052
H	3.798682	2.204878	0.769151
H	-4.261481	-2.604187	-0.107602
H	-3.534734	-1.775981	-1.466883
H	1.827537	-1.593925	1.107330
H	3.507534	-1.432902	1.607468
H	3.092369	-1.493811	-0.109929
H	-1.490333	-1.884374	2.298823
H	-1.539725	-3.401841	1.405298
H	-3.016912	-2.752082	2.120961
H	5.005148	-0.235852	-0.653338
H	5.659918	1.392362	-0.629404
H	4.154625	1.068341	-1.474365
H	-3.504050	-4.219749	-1.831255
H	-2.608422	-4.481403	-0.344436
H	-1.850454	-3.647481	-1.698603
H	-0.427295	3.363127	-0.011857
H	-1.553585	2.885810	1.261957
H	-2.346674	3.574330	-1.620784
H	-3.468639	3.118125	-0.333873
H	-2.555483	4.621244	-0.217378

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	P3	2.081581
S1	C6	1.849030
S2	P3	2.070369
S2	C7	1.852915
P3	O4	1.607829
P3	O5	1.480633
O4	C14	1.433629
C6	H16	1.090202
C6	C10	1.517798
C6	C8	1.527544
C7	H17	1.091767
C7	C11	1.517794
C7	C9	1.527472
C8	H18	1.094325
C8	H19	1.092323
C8	C12	1.521902
C9	C13	1.521899
C9	H20	1.094484
C9	H21	1.091927
C10	H23	1.092347
C10	H22	1.088911
C10	H24	1.089063
C11	H25	1.087571
C11	H26	1.089260
C11	H27	1.092427
C12	H29	1.089693
C12	H30	1.090869
C12	H28	1.089866
C13	H32	1.089800
C13	H33	1.091080
C13	H31	1.089755
C14	H35	1.092310
C14	C15	1.509462
C14	H34	1.094034
C15	H38	1.089921
C15	H36	1.089386
C15	H37	1.089566

Total SCF energy

	Value	Units
Total Energy	-1683.30788041	Eh
Nuclear Repulsion	1550.68198749	Eh
Electronic Energy	-3233.98986790	Eh
One Electron Energy	-5398.82870220	Eh
Two Electron Energy	2164.83883431	Eh
Potential Energy	-3361.87657810	Eh
Kinetic Energy	1678.56869769	Eh
Virial Ratio	2.00282335
Dispersion correction	-0.016574484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69679	-0.83093	-0.13414
y	-6.27104	6.43875	0.16771
z	1.24494	-1.37735	-0.13241
μ [Debye]			0.64128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30788041	Eh
Final Single Point Energy	-1683.32445489
Nuclear Repulsion	1550.68198749	Eh
Dispersion correction	-0.016574484	Eh

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