Cadusafos_CONF1023_water

Title:	Cadusafos_CONF1023_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386957
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_CONF1023_water
S	1.469775	1.360104	-0.650698
S	-0.572721	-1.134933	-1.157247
P	-0.219011	0.450349	0.126327
O	-1.359438	1.508617	-0.247906
O	-0.151266	0.060312	1.562952
C	2.780593	0.168209	-0.111945
C	-1.544826	-2.286985	-0.083796
C	3.271839	0.514667	1.287327
C	-2.935069	-1.736326	0.206861
C	3.868190	0.220977	-1.170818
C	-1.559248	-3.615821	-0.822767
C	4.258862	-0.509014	1.830821
C	-3.749328	-2.652109	1.110623
C	-1.534823	2.724717	0.518066
C	-3.008525	3.021930	0.609130
H	2.326068	-0.826098	-0.114735
H	-0.982317	-2.397612	0.844486
H	2.418423	0.576728	1.962978
H	3.730627	1.506843	1.270779
H	-2.849251	-0.760637	0.689004
H	-3.462654	-1.572286	-0.736092
H	4.324893	1.210584	-1.225708
H	3.479252	-0.032799	-2.156108
H	4.655970	-0.494445	-0.934642
H	-2.043754	-4.374986	-0.209011
H	-0.550817	-3.968890	-1.036697
H	-2.107741	-3.547737	-1.763546
H	5.186585	-0.535486	1.259379
H	3.832528	-1.513756	1.822115
H	4.519967	-0.272584	2.862455
H	-4.000059	-3.595176	0.625475
H	-4.687011	-2.171023	1.389489
H	-3.211325	-2.882476	2.031970
H	-1.002256	3.526296	0.004776
H	-1.102314	2.614978	1.514140
H	-3.540892	2.234574	1.142842
H	-3.152283	3.954699	1.154389
H	-3.455426	3.140512	-0.377910

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	2.069643
S1	C6	1.851786
S2	P3	2.070215
S2	C7	1.850543
P3	O5	1.490171
P3	O4	1.600174
O4	C14	1.447885
C6	C10	1.518836
C6	C8	1.522931
C6	H16	1.093274
C7	H17	1.091037
C7	C9	1.523313
C7	C11	1.520556
C8	H19	1.093240
C8	H18	1.090264
C8	C12	1.522341
C9	H21	1.092893
C9	C13	1.522650
C9	H20	1.091694
C10	H22	1.091289
C10	H23	1.089253
C10	H24	1.090048
C11	H27	1.091121
C11	H25	1.089850
C11	H26	1.089659
C12	H30	1.090112
C12	H29	1.091487
C12	H28	1.089916
C13	H33	1.091511
C13	H32	1.090165
C13	H31	1.089775
C14	C15	1.506129
C14	H34	1.090698
C14	H35	1.091453
C15	H37	1.089969
C15	H36	1.090042
C15	H38	1.089968

Solvation input


CPCM Dielectric	-0.02412122Eh
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	-1683.31702554	Eh
Nuclear Repulsion	1550.23597787	Eh
Electronic Energy	-3233.55300341	Eh
One Electron Energy	-5398.74706725	Eh
Two Electron Energy	2165.19406384	Eh
Potential Energy	-3361.85985271	Eh
Kinetic Energy	1678.54282717	Eh
Virial Ratio	2.00284425
Dispersion correction	-0.016682194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98666	1.02404	0.03737
y	-8.88009	8.70212	-0.17798
z	8.01406	-8.27387	-0.25981
μ [Debye]			0.80610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31702554	Eh
Final Single Point Energy	-1683.33370774
CPCM Dielectric	-0.02412122	Eh
Nuclear Repulsion	1550.23597787	Eh
Dispersion correction	-0.016682194	Eh

Report data

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