Cadusafos_CONF631_water

Title:	Cadusafos_CONF631_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386898
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_CONF631_water
S	1.668409	1.384632	-0.256541
S	-0.685696	-0.739609	-0.994194
P	-0.026675	0.498129	0.536474
O	-1.031685	1.731062	0.673076
O	0.121504	-0.187154	1.848131
C	2.881730	-0.014584	-0.140320
C	-1.957797	-1.743045	-0.086759
C	3.560148	-0.044826	1.223680
C	-3.082446	-2.036704	-1.075509
C	3.845047	0.141937	-1.304012
C	-1.313657	-2.987229	0.492390
C	4.401397	1.175138	1.557819
C	-4.242871	-2.778783	-0.427055
C	-1.576203	2.460870	-0.446373
C	-3.049181	2.177560	-0.585782
H	2.313389	-0.936796	-0.277986
H	-2.353230	-1.114023	0.714018
H	4.191396	-0.938654	1.238703
H	2.804306	-0.195747	1.995152
H	-3.448062	-1.094858	-1.489781
H	-2.692925	-2.620214	-1.914647
H	3.333212	0.031978	-2.258948
H	4.610643	-0.633359	-1.241601
H	4.351780	1.107125	-1.300165
H	-0.476559	-2.740381	1.142323
H	-0.950624	-3.645182	-0.298352
H	-2.036656	-3.545055	1.089482
H	4.822950	1.079682	2.558529
H	3.808303	2.090702	1.540979
H	5.234923	1.302248	0.866508
H	-3.966075	-3.784081	-0.110062
H	-5.069645	-2.875515	-1.130898
H	-4.615258	-2.242110	0.447362
H	-1.045393	2.212999	-1.368704
H	-1.394950	3.514544	-0.237444
H	-3.236620	1.135177	-0.845151
H	-3.589084	2.412081	0.331643
H	-3.458791	2.798928	-1.382530

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	2.070766
S1	C6	1.855656
S2	P3	2.075873
S2	C7	1.857031
P3	O5	1.487284
P3	O4	1.596505
O4	C14	1.443013
C6	H16	1.091988
C6	C8	1.523700
C6	C10	1.518768
C7	H17	1.092373
C7	C11	1.516022
C7	C9	1.526007
C8	H18	1.094362
C8	H19	1.090524
C8	C12	1.519099
C9	H21	1.093784
C9	C13	1.522419
C9	H20	1.091957
C10	H22	1.089022
C10	H24	1.090129
C10	H23	1.091383
C11	H26	1.090857
C11	H27	1.091062
C11	H25	1.088154
C12	H30	1.090336
C12	H28	1.090064
C12	H29	1.091009
C13	H31	1.089828
C13	H32	1.090095
C13	H33	1.091465
C14	C15	1.506441
C14	H35	1.089373
C14	H34	1.092654
C15	H37	1.090029
C15	H36	1.090398
C15	H38	1.090269

Solvation input


CPCM Dielectric	-0.02767965Eh
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	-1683.31554320	Eh
Nuclear Repulsion	1562.70600780	Eh
Electronic Energy	-3246.02155100	Eh
One Electron Energy	-5423.31759153	Eh
Two Electron Energy	2177.29604053	Eh
Potential Energy	-3361.85807939	Eh
Kinetic Energy	1678.54253620	Eh
Virial Ratio	2.00284354
Dispersion correction	-0.017618898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22505	2.71795	-0.50710
y	-9.21299	9.01214	-0.20086
z	-2.63024	0.75320	-1.87704
μ [Debye]			4.96841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3155432	Eh
Final Single Point Energy	-1683.3331621
CPCM Dielectric	-0.02767965	Eh
Nuclear Repulsion	1562.7060078	Eh
Dispersion correction	-0.017618898	Eh

Report data

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