Cadusafos_CONF62_water

Title:	Cadusafos_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386900
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_CONF62_water
S	1.417617	1.278902	-0.305768
S	-0.632076	-1.218599	-0.650538
P	-0.190265	0.360563	0.616860
O	-1.357728	1.444095	0.497725
O	-0.005537	-0.030289	2.039818
C	2.785348	0.078325	0.062590
C	-1.866895	-2.157123	0.367943
C	3.982043	0.863288	0.586292
C	-3.031282	-2.557684	-0.529081
C	3.113427	-0.720879	-1.182820
C	-1.178685	-3.343860	1.012447
C	3.749613	1.560251	1.915235
C	-3.846003	-1.387622	-1.053479
C	-1.866722	1.965744	-0.746096
C	-1.461314	3.407421	-0.921348
H	2.425330	-0.586155	0.850761
H	-2.236676	-1.479961	1.140650
H	4.308611	1.582066	-0.170700
H	4.799805	0.144801	0.692263
H	-2.667166	-3.172717	-1.357084
H	-3.675599	-3.208068	0.069696
H	2.255027	-1.293009	-1.532314
H	3.916462	-1.425975	-0.960796
H	3.449183	-0.075154	-1.994770
H	-1.895638	-3.901843	1.617711
H	-0.365132	-3.026663	1.663379
H	-0.771995	-4.023814	0.263023
H	2.991275	2.339591	1.839687
H	4.668374	2.029070	2.267572
H	3.423920	0.853455	2.680316
H	-4.212981	-0.765909	-0.234913
H	-4.712087	-1.741155	-1.612983
H	-3.263614	-0.751362	-1.720065
H	-2.950746	1.869928	-0.693913
H	-1.526255	1.357444	-1.587017
H	-0.381713	3.520929	-1.020762
H	-1.919856	3.795143	-1.831083
H	-1.800454	4.022334	-0.088195

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	2.068786
S1	C6	1.856815
S2	P3	2.072498
S2	C7	1.855508
P3	O5	1.487178
P3	O4	1.597249
O4	C14	1.441625
C6	H16	1.091952
C6	C10	1.515721
C6	C8	1.523978
C7	C11	1.515705
C7	H17	1.091954
C7	C9	1.523449
C8	H18	1.093767
C8	C12	1.518509
C8	H19	1.093704
C9	C13	1.519147
C9	H20	1.093817
C9	H21	1.093928
C10	H24	1.090392
C10	H22	1.089187
C10	H23	1.091476
C11	H27	1.090583
C11	H25	1.091655
C11	H26	1.089126
C12	H28	1.090025
C12	H29	1.089979
C12	H30	1.091323
C13	H33	1.090110
C13	H31	1.091444
C13	H32	1.090015
C14	H34	1.089501
C14	H35	1.092289
C14	C15	1.507813
C15	H37	1.090049
C15	H38	1.089623
C15	H36	1.090094

Solvation input


CPCM Dielectric	-0.02843512Eh
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	-1683.31612750	Eh
Nuclear Repulsion	1576.88536292	Eh
Electronic Energy	-3260.20149042	Eh
One Electron Energy	-5451.73723549	Eh
Two Electron Energy	2191.53574507	Eh
Potential Energy	-3361.87037517	Eh
Kinetic Energy	1678.55424767	Eh
Virial Ratio	2.00283689
Dispersion correction	-0.017841528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15088	-0.15226	-0.30314
y	-4.31912	3.85746	-0.46166
z	-3.73764	1.84854	-1.88910
μ [Debye]			5.00271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3161275	Eh
Final Single Point Energy	-1683.33396903
CPCM Dielectric	-0.02843512	Eh
Nuclear Repulsion	1576.88536292	Eh
Dispersion correction	-0.017841528	Eh

Report data

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