Cadusafos_CONF208_gas

Title:	Cadusafos_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387150
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_CONF208_gas
S	1.255188	1.609906	-0.188265
S	-0.659944	-0.857638	-1.057175
P	-0.203927	0.347379	0.592216
O	-1.425779	1.356102	0.819676
O	0.123636	-0.427777	1.803563
C	2.658614	0.419455	-0.346334
C	-1.425555	-2.310401	-0.216954
C	3.417242	0.338079	0.973481
C	-2.798927	-1.964314	0.347533
C	3.505688	0.886677	-1.519820
C	-1.460235	-3.423274	-1.254035
C	4.526031	-0.706562	0.958206
C	-3.445136	-3.124593	1.095239
C	-2.025473	2.143130	-0.213242
C	-1.708620	3.608995	-0.020643
H	2.222714	-0.554283	-0.587378
H	-0.750661	-2.582670	0.596489
H	2.710422	0.098909	1.768441
H	3.831160	1.322381	1.208734
H	-2.703776	-1.121522	1.033807
H	-3.448180	-1.630756	-0.466849
H	2.922618	0.927400	-2.438493
H	4.335121	0.198759	-1.683976
H	3.927144	1.876663	-1.338155
H	-1.823570	-4.347006	-0.803670
H	-0.468749	-3.624446	-1.658068
H	-2.122130	-3.174357	-2.085115
H	4.138438	-1.691857	0.693482
H	4.980581	-0.791234	1.944831
H	5.323348	-0.461169	0.256354
H	-2.791270	-3.498908	1.884495
H	-3.690195	-3.959180	0.438570
H	-4.372905	-2.802834	1.567502
H	-3.100470	1.968636	-0.149182
H	-1.704714	1.802453	-1.201741
H	-2.020993	3.955265	0.963677
H	-0.643934	3.810832	-0.133593
H	-2.240102	4.197810	-0.768825

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	2.081380
S1	C6	1.847096
S2	P3	2.092966
S2	C7	1.844628
P3	O5	1.474966
P3	O4	1.600682
O4	C14	1.430373
C6	C8	1.524484
C6	C10	1.520822
C6	H16	1.093744
C7	C9	1.524655
C7	C11	1.521587
C7	H17	1.091468
C8	H19	1.093400
C8	C12	1.523457
C8	H18	1.090302
C9	H20	1.091020
C9	H21	1.093622
C9	C13	1.524106
C10	H24	1.091192
C10	H22	1.088848
C10	H23	1.090017
C11	H27	1.091219
C11	H25	1.090010
C11	H26	1.089384
C12	H28	1.091381
C12	H29	1.089593
C12	H30	1.090196
C13	H32	1.089864
C13	H31	1.091136
C13	H33	1.089641
C14	H34	1.090949
C14	H35	1.093653
C14	C15	1.512035
C15	H36	1.089204
C15	H38	1.090391
C15	H37	1.089519

Total SCF energy

	Value	Units
Total Energy	-1683.30671693	Eh
Nuclear Repulsion	1564.40615061	Eh
Electronic Energy	-3247.71286754	Eh
One Electron Energy	-5426.01875124	Eh
Two Electron Energy	2178.30588370	Eh
Potential Energy	-3361.86804127	Eh
Kinetic Energy	1678.56132433	Eh
Virial Ratio	2.00282706
Dispersion correction	-0.017013904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.78223	-2.00113	-0.21890
y	-9.00689	8.98215	-0.02474
z	-2.65672	1.62038	-1.03634
μ [Debye]			2.69301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30671693	Eh
Final Single Point Energy	-1683.32373084
Nuclear Repulsion	1564.40615061	Eh
Dispersion correction	-0.017013904	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License