Cadusafos_CONF769_water

Title:	Cadusafos_CONF769_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386885
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_CONF769_water
S	1.716434	0.665916	-0.653046
S	-0.640845	-1.607793	-0.347306
P	-0.169365	0.340196	0.140395
O	-1.109567	1.174225	-0.854119
O	-0.309531	0.677359	1.584951
C	2.805175	0.268187	0.791334
C	-2.252019	-1.780156	0.562011
C	4.145212	0.956811	0.557338
C	-3.251138	-2.479981	-0.349670
C	2.950130	-1.230713	0.961005
C	-2.012556	-2.514541	1.865872
C	4.085649	2.475007	0.544548
C	-3.631284	-1.681243	-1.585152
C	-1.228130	2.608525	-0.701860
C	-2.470480	2.962021	0.074771
H	2.328263	0.706203	1.669345
H	-2.618789	-0.772462	0.768933
H	4.599783	0.581949	-0.364175
H	4.799467	0.629324	1.370021
H	-2.868404	-3.464779	-0.632204
H	-4.145083	-2.665030	0.252695
H	1.992939	-1.716344	1.149010
H	3.598846	-1.439431	1.813822
H	3.395982	-1.688658	0.077379
H	-2.951905	-2.608045	2.414338
H	-1.306305	-1.979540	2.499463
H	-1.622952	-3.518216	1.693157
H	3.613019	2.857319	1.450894
H	3.526165	2.860071	-0.308307
H	5.089854	2.896129	0.492063
H	-4.014028	-0.695275	-1.315406
H	-4.409202	-2.193471	-2.151138
H	-2.781498	-1.536117	-2.252409
H	-1.270635	3.006561	-1.714739
H	-0.334647	3.020689	-0.226955
H	-2.578501	4.046401	0.103407
H	-3.363239	2.550059	-0.395668
H	-2.418864	2.602308	1.102175

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	1.851966
S1	P3	2.071685
S2	P3	2.062718
S2	C7	1.858076
P3	O4	1.602698
P3	O5	1.489989
O4	C14	1.447224
C6	C10	1.515421
C6	C8	1.524682
C6	H16	1.090966
C7	C11	1.515492
C7	C9	1.522878
C7	H17	1.092147
C8	C12	1.519418
C8	H18	1.093774
C8	H19	1.093504
C9	C13	1.519510
C9	H20	1.093681
C9	H21	1.093720
C10	H23	1.091647
C10	H22	1.089678
C10	H24	1.090547
C11	H27	1.090406
C11	H25	1.091758
C11	H26	1.089245
C12	H30	1.090195
C12	H29	1.090256
C12	H28	1.091332
C13	H31	1.091508
C13	H33	1.090151
C13	H32	1.089896
C14	H34	1.089111
C14	C15	1.507166
C14	H35	1.092578
C15	H37	1.089974
C15	H38	1.089778
C15	H36	1.090123

Solvation input


CPCM Dielectric	-0.02403556Eh
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	-1683.31713318	Eh
Nuclear Repulsion	1565.95839434	Eh
Electronic Energy	-3249.27552752	Eh
One Electron Energy	-5430.26468147	Eh
Two Electron Energy	2180.98915395	Eh
Potential Energy	-3361.87232967	Eh
Kinetic Energy	1678.55519649	Eh
Virial Ratio	2.00283693
Dispersion correction	-0.017363306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.83185	2.74332	-0.08854
y	0.64549	-0.53965	0.10585
z	5.09801	-5.31132	-0.21331
μ [Debye]			0.64576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31713318	Eh
Final Single Point Energy	-1683.33449649
CPCM Dielectric	-0.02403556	Eh
Nuclear Repulsion	1565.95839434	Eh
Dispersion correction	-0.017363306	Eh

Report data

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