Cadusafos_CONF632_water

Title:	Cadusafos_CONF632_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386897
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_CONF632_water
S	1.555009	1.541624	0.004700
S	-0.593600	-0.782199	-0.864718
P	-0.207691	0.630419	0.609135
O	-1.236901	1.843085	0.429867
O	-0.279368	0.128319	2.007459
C	2.912933	0.297433	0.227367
C	-1.927874	-1.845627	-0.144933
C	3.001661	-0.712228	-0.907018
C	-1.396016	-2.842086	0.876213
C	2.904891	-0.363092	1.593094
C	-3.112066	-1.041934	0.359391
C	3.095633	-0.107268	-2.295692
C	-0.293935	-3.750197	0.358946
C	-1.530098	2.493520	-0.820560
C	-2.945895	3.006237	-0.774225
H	3.777885	0.964232	0.167747
H	-2.237541	-2.395842	-1.038357
H	2.159923	-1.405577	-0.850661
H	3.899478	-1.306462	-0.710370
H	-1.065063	-2.315785	1.771827
H	-2.251716	-3.452846	1.180696
H	2.802313	0.360096	2.400407
H	3.853138	-0.885009	1.730600
H	2.110412	-1.102675	1.682474
H	-2.878890	-0.493271	1.271567
H	-3.929420	-1.726590	0.593329
H	-3.472632	-0.336663	-0.388810
H	2.177380	0.408485	-2.576633
H	3.275990	-0.882971	-3.039923
H	3.914261	0.611096	-2.361864
H	-0.040389	-4.505952	1.102677
H	0.618005	-3.196015	0.132858
H	-0.600793	-4.271418	-0.549522
H	-1.404820	1.792371	-1.648538
H	-0.822160	3.312413	-0.959985
H	-3.662200	2.190599	-0.675070
H	-3.094796	3.705123	0.048795
H	-3.164203	3.533370	-1.702602

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	1.855141
S1	P3	2.074307
S2	C7	1.851825
S2	P3	2.077657
P3	O5	1.487465
P3	O4	1.600615
O4	C14	1.439652
C6	H16	1.093763
C6	C10	1.517092
C6	C8	1.521222
C7	C11	1.517424
C7	H17	1.094000
C7	C9	1.522676
C8	C12	1.517637
C8	H18	1.091985
C8	H19	1.094468
C9	C13	1.518820
C9	H20	1.090251
C9	H21	1.094514
C10	H23	1.091090
C10	H24	1.089114
C10	H22	1.088704
C11	H25	1.089710
C11	H26	1.091581
C11	H27	1.089596
C12	H28	1.090008
C12	H30	1.091136
C12	H29	1.090011
C13	H32	1.090811
C13	H31	1.090223
C13	H33	1.091397
C14	C15	1.506488
C14	H34	1.092178
C14	H35	1.091422
C15	H37	1.089943
C15	H36	1.090041
C15	H38	1.089684

Solvation input


CPCM Dielectric	-0.02860083Eh
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	-1683.31307056	Eh
Nuclear Repulsion	1606.94379489	Eh
Electronic Energy	-3290.25686545	Eh
One Electron Energy	-5512.02570628	Eh
Two Electron Energy	2221.76884084	Eh
Potential Energy	-3361.86354411	Eh
Kinetic Energy	1678.55047354	Eh
Virial Ratio	2.00283733
Dispersion correction	-0.019579393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55634	0.57728	0.02095
y	-11.66986	11.09870	-0.57116
z	-5.20161	3.17446	-2.02715
μ [Debye]			5.35349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31307056	Eh
Final Single Point Energy	-1683.33264996
CPCM Dielectric	-0.02860083	Eh
Nuclear Repulsion	1606.94379489	Eh
Dispersion correction	-0.019579393	Eh

Report data

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