Cadusafos_CONF498_water

Title:	Cadusafos_CONF498_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386915
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_CONF498_water
S	0.664812	0.780324	1.306688
S	-0.772810	-0.870020	-1.275916
P	-0.963350	0.736237	0.021777
O	-0.790299	1.886631	-1.076935
O	-2.194897	0.790935	0.857341
C	2.103251	0.761887	0.140889
C	-0.948977	-2.279084	-0.089114
C	2.825803	-0.573381	0.265563
C	-2.421669	-2.641827	0.065673
C	2.976249	1.964959	0.450106
C	-0.093350	-3.418214	-0.617948
C	3.957716	-0.724203	-0.741089
C	-2.655294	-3.739047	1.095081
C	-1.346593	3.209487	-0.894452
C	-0.691154	3.987690	0.219552
H	1.703174	0.860256	-0.870166
H	-0.541558	-1.943317	0.869200
H	2.104360	-1.378885	0.114728
H	3.211279	-0.685965	1.282741
H	-2.980378	-1.752772	0.360821
H	-2.817565	-2.949939	-0.905704
H	3.396076	1.908548	1.455426
H	2.415845	2.895012	0.365870
H	3.806313	2.017537	-0.255058
H	-0.118635	-4.255593	0.079390
H	0.948707	-3.121330	-0.732529
H	-0.455682	-3.777994	-1.582494
H	4.775078	-0.027783	-0.554485
H	3.604172	-0.558772	-1.760447
H	4.373216	-1.730982	-0.697440
H	-3.724092	-3.901753	1.237422
H	-2.231285	-3.473149	2.065327
H	-2.220111	-4.691077	0.791625
H	-2.422958	3.127584	-0.735955
H	-1.187485	3.702287	-1.851394
H	0.390913	4.032183	0.099238
H	-1.071099	5.009215	0.196224
H	-0.916345	3.575901	1.202490

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	1.851630
S1	P3	2.074573
S2	P3	2.073734
S2	C7	1.850674
P3	O5	1.489251
P3	O4	1.600163
O4	C14	1.446621
C6	H16	1.091774
C6	C10	1.518263
C6	C8	1.523340
C7	C9	1.524586
C7	H17	1.094119
C7	C11	1.519664
C8	H19	1.093580
C8	H18	1.091819
C8	C12	1.522275
C9	H20	1.090728
C9	H21	1.093270
C9	C13	1.522548
C10	H23	1.089104
C10	H22	1.090919
C10	H24	1.090425
C11	H27	1.091364
C11	H25	1.090011
C11	H26	1.089565
C12	H28	1.089909
C12	H30	1.090023
C12	H29	1.091536
C13	H33	1.089877
C13	H32	1.091725
C13	H31	1.090442
C14	H35	1.088074
C14	H34	1.091050
C14	C15	1.508710
C15	H38	1.089242
C15	H37	1.090145
C15	H36	1.089644

Solvation input


CPCM Dielectric	-0.02713812Eh
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	-1683.31552044	Eh
Nuclear Repulsion	1580.64117053	Eh
Electronic Energy	-3263.95669097	Eh
One Electron Energy	-5458.98443767	Eh
Two Electron Energy	2195.02774670	Eh
Potential Energy	-3361.84917947	Eh
Kinetic Energy	1678.53365903	Eh
Virial Ratio	2.00284883
Dispersion correction	-0.018858392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.25970	-10.34018	1.91953
y	-8.37568	8.27587	-0.09981
z	0.36549	-1.14477	-0.77928
μ [Debye]			5.27190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31552044	Eh
Final Single Point Energy	-1683.33437883
CPCM Dielectric	-0.02713812	Eh
Nuclear Repulsion	1580.64117053	Eh
Dispersion correction	-0.018858392	Eh

Report data

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