Cadusafos_CONF484_water

Title:	Cadusafos_CONF484_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386917
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_CONF484_water
S	1.206193	0.135599	-1.149984
S	-1.955642	-0.579903	-0.687628
P	-0.382389	0.503783	0.125181
O	-0.800741	1.997089	-0.276850
O	-0.116261	0.292965	1.576323
C	2.688652	0.746785	-0.220818
C	-1.925031	-2.207349	0.198194
C	3.155711	-0.246171	0.834744
C	-0.587319	-2.928438	0.107685
C	2.518689	2.156210	0.316612
C	-2.446059	-2.076314	1.617216
C	3.497492	-1.624569	0.296824
C	-0.172650	-3.304306	-1.303001
C	-1.761298	2.737774	0.512729
C	-1.368045	4.192140	0.493277
H	3.426464	0.771015	-1.028139
H	-2.658621	-2.763712	-0.392278
H	2.409461	-0.323054	1.626736
H	4.046650	0.189342	1.297267
H	0.193291	-2.340017	0.597075
H	-0.687872	-3.839196	0.705097
H	2.178523	2.848044	-0.452156
H	3.483677	2.511588	0.681114
H	1.823313	2.196536	1.154543
H	-1.749094	-1.543904	2.260586
H	-2.591612	-3.073393	2.036365
H	-3.404636	-1.560298	1.647292
H	2.624928	-2.125020	-0.124692
H	3.887487	-2.261016	1.091063
H	4.258146	-1.568317	-0.483898
H	0.777750	-3.838232	-1.296079
H	-0.052018	-2.428895	-1.940260
H	-0.915042	-3.955542	-1.767508
H	-1.783530	2.361346	1.536599
H	-2.749948	2.588633	0.076827
H	-1.355525	4.591884	-0.520682
H	-2.092582	4.767305	1.069530
H	-0.385585	4.343405	0.941132

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	1.853263
S1	P3	2.070072
S2	P3	2.076092
S2	C7	1.853159
P3	O4	1.602064
P3	O5	1.490329
O4	C14	1.447314
C6	H16	1.093947
C6	C10	1.517958
C6	C8	1.522602
C7	H17	1.093778
C7	C9	1.522378
C7	C11	1.517321
C8	C12	1.518602
C8	H18	1.090895
C8	H19	1.094245
C9	C13	1.517650
C9	H21	1.093843
C9	H20	1.093203
C10	H23	1.091035
C10	H22	1.088738
C10	H24	1.089634
C11	H25	1.087725
C11	H27	1.089058
C11	H26	1.091347
C12	H29	1.089943
C12	H28	1.090640
C12	H30	1.091460
C13	H32	1.089493
C13	H31	1.090131
C13	H33	1.091339
C14	C15	1.506721
C14	H34	1.091101
C14	H35	1.090726
C15	H38	1.090267
C15	H37	1.089879
C15	H36	1.089984

Solvation input


CPCM Dielectric	-0.02266680Eh
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	-1683.31389343	Eh
Nuclear Repulsion	1604.87152114	Eh
Electronic Energy	-3288.18541457	Eh
One Electron Energy	-5508.27013477	Eh
Two Electron Energy	2220.08472020	Eh
Potential Energy	-3361.86715540	Eh
Kinetic Energy	1678.55326197	Eh
Virial Ratio	2.00283615
Dispersion correction	-0.019703638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.38566	-8.30497	0.08069
y	-4.79607	4.76476	-0.03131
z	7.46408	-7.53511	-0.07103
μ [Debye]			0.28458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31389343	Eh
Final Single Point Energy	-1683.33359707
CPCM Dielectric	-0.0226668	Eh
Nuclear Repulsion	1604.87152114	Eh
Dispersion correction	-0.019703638	Eh

Report data

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