Cadusafos_CONF868_water

Title:	Cadusafos_CONF868_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386877
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_CONF868_water
S	1.630063	0.851851	-0.788345
S	-0.668448	-1.500394	-0.549648
P	-0.218614	0.423695	0.044974
O	-1.210602	1.304015	-0.855621
O	-0.303603	0.659888	1.515001
C	2.768175	0.406421	0.604516
C	-2.176117	-1.822834	0.488064
C	4.059701	1.185344	0.367604
C	-3.238411	-2.475237	-0.385671
C	2.966418	-1.094018	0.679650
C	-1.785130	-2.664090	1.687035
C	5.034184	1.043230	1.528225
C	-3.786537	-1.570195	-1.475286
C	-1.426301	2.701364	-0.541357
C	-2.625917	2.875565	0.354970
H	2.297428	0.775112	1.516736
H	-2.550938	-0.854603	0.826130
H	3.820909	2.242425	0.231970
H	4.532168	0.845546	-0.558215
H	-2.849972	-3.403174	-0.814924
H	-4.052502	-2.770298	0.282808
H	3.426033	-1.475722	-0.232812
H	2.024446	-1.619975	0.832387
H	3.615929	-1.348574	1.518119
H	-1.385833	-3.632433	1.384020
H	-2.662454	-2.842446	2.311717
H	-1.035555	-2.161685	2.297090
H	5.393545	0.021178	1.645521
H	4.571758	1.345642	2.469441
H	5.906090	1.677752	1.369973
H	-4.185108	-0.645565	-1.053939
H	-4.595996	-2.062982	-2.013919
H	-3.022661	-1.300287	-2.204718
H	-1.581182	3.189844	-1.501888
H	-0.529654	3.136989	-0.094051
H	-2.463430	2.439505	1.340020
H	-2.821023	3.939937	0.489069
H	-3.517288	2.425983	-0.082871

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	C6	1.853043
S1	P3	2.072521
S2	P3	2.063503
S2	C7	1.858462
P3	O5	1.491305
P3	O4	1.603145
O4	C14	1.448403
C6	H16	1.090725
C6	C10	1.515342
C6	C8	1.526725
C7	C11	1.515953
C7	C9	1.522337
C7	H17	1.091902
C8	C12	1.522122
C8	H18	1.092171
C8	H19	1.093539
C9	H21	1.093924
C9	H20	1.093714
C9	C13	1.518817
C10	H24	1.090731
C10	H23	1.089619
C10	H22	1.090656
C11	H27	1.089239
C11	H25	1.090387
C11	H26	1.091667
C12	H30	1.089900
C12	H29	1.091411
C12	H28	1.089720
C13	H33	1.090150
C13	H32	1.090041
C13	H31	1.091482
C14	H34	1.088678
C14	C15	1.507590
C14	H35	1.092624
C15	H38	1.090124
C15	H37	1.090384
C15	H36	1.089437

Solvation input


CPCM Dielectric	-0.02371787Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.31653557	Eh
Nuclear Repulsion	1557.30752058	Eh
Electronic Energy	-3240.62405615	Eh
One Electron Energy	-5412.91373369	Eh
Two Electron Energy	2172.28967754	Eh
Potential Energy	-3361.85997313	Eh
Kinetic Energy	1678.54343756	Eh
Virial Ratio	2.00284360
Dispersion correction	-0.017317955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08355	0.92511	-0.15845
y	-2.63676	2.71482	0.07806
z	7.91311	-8.00411	-0.09100
μ [Debye]			0.50504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31653557	Eh
Final Single Point Energy	-1683.33385352
CPCM Dielectric	-0.02371787	Eh
Nuclear Repulsion	1557.30752058	Eh
Dispersion correction	-0.017317955	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License