Cadusafos_CONF368_gas

Title:	Cadusafos_CONF368_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387133
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_CONF368_gas
S	1.643370	1.217436	-0.833711
S	-0.438976	-1.387163	-0.868936
P	-0.205931	0.547229	-0.137690
O	-1.167938	1.382895	-1.113289
O	-0.437647	0.680993	1.320322
C	2.812595	0.829864	0.540546
C	-1.229173	-2.248057	0.560907
C	2.829325	-0.640368	0.941865
C	-2.739377	-2.347451	0.391539
C	2.619040	1.770157	1.718440
C	-0.569446	-3.614566	0.670595
C	3.231493	-1.593522	-0.171239
C	-3.464914	-1.012620	0.358494
C	-1.394352	2.780258	-0.869781
C	-2.582162	2.995569	0.040244
H	3.768248	1.061802	0.058904
H	-0.996270	-1.655935	1.447281
H	1.859381	-0.920167	1.360560
H	3.540886	-0.729925	1.768979
H	-2.965751	-2.921062	-0.511696
H	-3.114462	-2.942019	1.231359
H	2.647797	2.811722	1.401572
H	3.421923	1.618194	2.442986
H	1.670365	1.590322	2.218899
H	-0.995632	-4.162436	1.512668
H	0.504251	-3.527560	0.831426
H	-0.729635	-4.212988	-0.227028
H	4.219825	-1.347250	-0.563608
H	2.524419	-1.567037	-0.998595
H	3.270751	-2.619194	0.196060
H	-3.222362	-0.406528	1.231862
H	-4.544167	-1.163634	0.345013
H	-3.203660	-0.437294	-0.529112
H	-1.566321	3.221505	-1.851353
H	-0.495316	3.247965	-0.457717
H	-2.773932	4.063982	0.144594
H	-3.480267	2.532236	-0.366946
H	-2.398546	2.584994	1.031536

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	2.086513
S1	C6	1.845503
S2	P3	2.081082
S2	C7	1.846619
P3	O5	1.482358
P3	O4	1.604864
O4	C14	1.436378
C6	H16	1.095010
C6	C10	1.519555
C6	C8	1.524113
C7	H17	1.091105
C7	C11	1.521387
C7	C9	1.522919
C8	H19	1.094741
C8	H18	1.092879
C8	C12	1.519619
C9	C13	1.519628
C9	H20	1.093667
C9	H21	1.095216
C10	H22	1.089078
C10	H23	1.092099
C10	H24	1.087559
C11	H25	1.091276
C11	H27	1.090640
C11	H26	1.089157
C12	H30	1.090162
C12	H28	1.091514
C12	H29	1.088657
C13	H31	1.090390
C13	H33	1.089540
C13	H32	1.089850
C14	H35	1.093989
C14	H34	1.089842
C14	C15	1.511753
C15	H37	1.089529
C15	H38	1.088552
C15	H36	1.090491

Total SCF energy

	Value	Units
Total Energy	-1683.30719699	Eh
Nuclear Repulsion	1608.38791805	Eh
Electronic Energy	-3291.69511504	Eh
One Electron Energy	-5514.26950876	Eh
Two Electron Energy	2222.57439372	Eh
Potential Energy	-3361.87981625	Eh
Kinetic Energy	1678.57261926	Eh
Virial Ratio	2.00282060
Dispersion correction	-0.019802159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56177	2.66445	0.10268
y	-6.09239	6.07059	-0.02180
z	10.67223	-10.47084	0.20139
μ [Debye]			0.57725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30719699	Eh
Final Single Point Energy	-1683.32699915
Nuclear Repulsion	1608.38791805	Eh
Dispersion correction	-0.019802159	Eh

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