Cadusafos_CONF934_water

Title:	Cadusafos_CONF934_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386870
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_CONF934_water
S	1.646219	-0.334485	-0.206557
S	-1.558940	-0.855969	-0.694926
P	-0.222933	0.377640	0.300334
O	-0.303102	1.746775	-0.527513
O	-0.467018	0.505475	1.764917
C	2.719632	0.683078	0.918684
C	-1.972091	-2.081147	0.635273
C	3.750105	1.433965	0.088373
C	-3.256400	-2.792593	0.216506
C	3.338501	-0.237535	1.952801
C	-0.815229	-3.020964	0.909072
C	3.159722	2.469930	-0.853390
C	-3.165250	-3.633353	-1.047233
C	-1.455626	2.613258	-0.403983
C	-0.995007	4.039761	-0.548065
H	2.073631	1.406671	1.419510
H	-2.189167	-1.492912	1.526589
H	4.367728	0.721760	-0.466113
H	4.421428	1.928131	0.797087
H	-3.535287	-3.433290	1.057746
H	-4.057300	-2.056838	0.116598
H	3.961266	-1.002679	1.487537
H	2.574250	-0.734892	2.548647
H	3.969649	0.341221	2.629690
H	-0.486028	-3.542222	0.011099
H	-1.124084	-3.769202	1.642004
H	0.043428	-2.493750	1.323418
H	2.545196	2.010991	-1.628095
H	3.951317	3.029926	-1.351385
H	2.536157	3.186238	-0.314759
H	-2.405292	-4.410913	-0.968056
H	-2.935297	-3.032216	-1.928664
H	-4.117566	-4.128561	-1.237032
H	-1.944172	2.462833	0.560361
H	-2.165614	2.346531	-1.187839
H	-1.859087	4.701661	-0.491398
H	-0.305453	4.318242	0.248777
H	-0.507756	4.208817	-1.508397

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	1.858445
S1	P3	2.063441
S2	C7	1.855043
S2	P3	2.072981
P3	O5	1.490276
P3	O4	1.601964
O4	C14	1.447192
C6	H16	1.091664
C6	C10	1.516550
C6	C8	1.521553
C7	H17	1.089764
C7	C9	1.526752
C7	C11	1.515438
C8	H19	1.094144
C8	C12	1.519438
C8	H18	1.093686
C9	H20	1.093597
C9	C13	1.520599
C9	H21	1.092135
C10	H22	1.090758
C10	H23	1.089255
C10	H24	1.091552
C11	H25	1.089238
C11	H26	1.091989
C11	H27	1.089463
C12	H30	1.091812
C12	H29	1.090054
C12	H28	1.090154
C13	H32	1.091405
C13	H33	1.090028
C13	H31	1.090140
C14	H34	1.091451
C14	C15	1.505935
C14	H35	1.090714
C15	H36	1.089934
C15	H38	1.090060
C15	H37	1.089951

Solvation input


CPCM Dielectric	-0.02429545Eh
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	-1683.31610392	Eh
Nuclear Repulsion	1561.56837595	Eh
Electronic Energy	-3244.88447987	Eh
One Electron Energy	-5421.49673342	Eh
Two Electron Energy	2176.61225355	Eh
Potential Energy	-3361.86498707	Eh
Kinetic Energy	1678.54888315	Eh
Virial Ratio	2.00284008
Dispersion correction	-0.017453992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.66134	-2.74368	-0.08234
y	-0.03104	0.14439	0.11335
z	1.73894	-1.99028	-0.25134
μ [Debye]			0.73141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31610392	Eh
Final Single Point Energy	-1683.33355791
CPCM Dielectric	-0.02429545	Eh
Nuclear Repulsion	1561.56837595	Eh
Dispersion correction	-0.017453992	Eh

Report data

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