Cadusafos_CONF521_water

Title:	Cadusafos_CONF521_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386913
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_CONF521_water
S	1.447790	1.167830	1.088187
S	-0.238022	-1.537791	0.424541
P	-0.475371	0.489197	0.744979
O	-0.974816	1.027935	-0.683165
O	-1.364826	0.866047	1.878872
C	2.355554	0.771134	-0.483259
C	-2.009971	-2.043468	0.190316
C	3.683704	0.119687	-0.115823
C	-2.123204	-2.872411	-1.081075
C	2.536503	2.037657	-1.296078
C	-2.466253	-2.784979	1.431981
C	3.561697	-1.257681	0.511296
C	-1.841343	-2.097490	-2.356307
C	-1.827239	2.194632	-0.775273
C	-1.134366	3.478997	-0.389806
H	1.749450	0.055968	-1.043478
H	-2.602061	-1.133186	0.072371
H	4.252372	0.788542	0.536644
H	4.259945	0.042948	-1.042370
H	-1.468125	-3.745424	-1.010118
H	-3.144733	-3.262523	-1.111734
H	1.580932	2.482473	-1.568203
H	3.071079	1.804173	-2.218736
H	3.118039	2.782381	-0.751551
H	-1.876416	-3.686774	1.599894
H	-3.510360	-3.083118	1.319779
H	-2.389166	-2.156372	2.318254
H	3.016467	-1.230595	1.455213
H	4.548425	-1.674746	0.713764
H	3.042207	-1.948939	-0.153936
H	-0.816508	-1.726741	-2.388041
H	-2.509840	-1.240270	-2.452442
H	-1.989153	-2.730329	-3.231356
H	-2.720295	2.035758	-0.170033
H	-2.135156	2.223051	-1.818730
H	-0.243096	3.656069	-0.990504
H	-1.821838	4.307606	-0.562891
H	-0.855273	3.500676	0.663513

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	2.068063
S1	C6	1.857645
S2	P3	2.065840
S2	C7	1.857518
P3	O5	1.489584
P3	O4	1.606013
O4	C14	1.447857
C6	C10	1.515750
C6	C8	1.524262
C6	H16	1.092094
C7	H17	1.092289
C7	C11	1.516497
C7	C9	1.521973
C8	C12	1.518324
C8	H19	1.093815
C8	H18	1.093830
C9	H20	1.093762
C9	H21	1.093914
C9	C13	1.518606
C10	H24	1.090554
C10	H23	1.091597
C10	H22	1.088590
C11	H27	1.089297
C11	H26	1.091621
C11	H25	1.090567
C12	H29	1.090215
C12	H28	1.090408
C12	H30	1.090982
C13	H33	1.089974
C13	H32	1.091309
C13	H31	1.090298
C14	H35	1.088312
C14	H34	1.090461
C14	C15	1.509388
C15	H38	1.089882
C15	H37	1.090490
C15	H36	1.089291

Solvation input


CPCM Dielectric	-0.02853256Eh
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	-1683.31512771	Eh
Nuclear Repulsion	1592.31731481	Eh
Electronic Energy	-3275.63244252	Eh
One Electron Energy	-5482.55530927	Eh
Two Electron Energy	2206.92286675	Eh
Potential Energy	-3361.85885463	Eh
Kinetic Energy	1678.54372692	Eh
Virial Ratio	2.00284258
Dispersion correction	-0.018931893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18168	-0.96054	0.22113
y	-4.10553	3.83587	-0.26966
z	-13.80836	11.35304	-2.45531
μ [Debye]			6.30355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31512771	Eh
Final Single Point Energy	-1683.3340596
CPCM Dielectric	-0.02853256	Eh
Nuclear Repulsion	1592.31731481	Eh
Dispersion correction	-0.018931893	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License