Cadusafos_CONF303_gas

Title:	Cadusafos_CONF303_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387139
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_CONF303_gas
S	1.705793	0.188630	-0.938142
S	-1.429150	-0.648447	-1.009329
P	-0.088393	0.544836	0.045957
O	-0.492363	2.014239	-0.463728
O	-0.087438	0.353508	1.515635
C	2.977645	0.901979	0.197073
C	-1.400703	-2.182932	0.017544
C	3.287760	-0.019659	1.371353
C	-2.753937	-2.870832	-0.143250
C	2.655563	2.320675	0.636286
C	-0.245841	-3.081635	-0.384334
C	3.812143	-1.389681	0.974253
C	-3.931096	-2.093116	0.424584
C	-1.353086	2.850877	0.322279
C	-2.794383	2.390199	0.329764
H	3.846905	0.932626	-0.468052
H	-1.282704	-1.859482	1.053513
H	2.398049	-0.116378	1.995024
H	4.040500	0.488339	1.983573
H	-2.924865	-3.104931	-1.198273
H	-2.678988	-3.835867	0.367207
H	2.385652	2.955218	-0.205780
H	3.531089	2.755058	1.121949
H	1.842153	2.335751	1.360908
H	-0.239035	-3.980086	0.236302
H	0.713934	-2.582241	-0.260715
H	-0.330550	-3.389662	-1.426721
H	4.716292	-1.312079	0.367614
H	3.075154	-1.950016	0.399384
H	4.058870	-1.979031	1.857063
H	-4.084060	-1.149471	-0.098226
H	-3.777236	-1.864189	1.480112
H	-4.851920	-2.670168	0.342221
H	-1.269556	3.837044	-0.133540
H	-0.969060	2.921386	1.342208
H	-3.183652	2.278701	-0.681456
H	-2.914465	1.440599	0.849457
H	-3.403886	3.131934	0.847334

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	1.848023
S1	P3	2.077122
S2	C7	1.846597
S2	P3	2.082110
P3	O5	1.482080
P3	O4	1.606896
O4	C14	1.434787
C6	C10	1.519652
C6	H16	1.094963
C6	C8	1.524638
C7	C11	1.517524
C7	C9	1.526533
C7	H17	1.091685
C8	C12	1.519745
C8	H18	1.090828
C8	H19	1.095214
C9	H20	1.094117
C9	H21	1.094293
C9	C13	1.520849
C10	H23	1.091377
C10	H24	1.089468
C10	H22	1.088380
C11	H26	1.088965
C11	H25	1.091993
C11	H27	1.090242
C12	H29	1.089772
C12	H30	1.089753
C12	H28	1.091567
C13	H31	1.089584
C13	H33	1.089812
C13	H32	1.090972
C14	C15	1.513148
C14	H35	1.092109
C14	H34	1.089621
C15	H38	1.090662
C15	H37	1.089147
C15	H36	1.089279

Total SCF energy

	Value	Units
Total Energy	-1683.30673433	Eh
Nuclear Repulsion	1589.94908820	Eh
Electronic Energy	-3273.25582252	Eh
One Electron Energy	-5477.40197859	Eh
Two Electron Energy	2204.14615607	Eh
Potential Energy	-3361.87729283	Eh
Kinetic Energy	1678.57055850	Eh
Virial Ratio	2.00282155
Dispersion correction	-0.018770514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05118	1.02172	-0.02946
y	-6.36739	6.49205	0.12467
z	9.55516	-9.40630	0.14886
μ [Debye]			0.49919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30673433	Eh
Final Single Point Energy	-1683.32550484
Nuclear Repulsion	1589.9490882	Eh
Dispersion correction	-0.018770514	Eh

Report data

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