Disulfoton_CONF314_gas

Title:	Disulfoton_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384781
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF314_gas
S	-0.023339	-0.080420	-1.944343
S	-3.318156	-1.982976	0.353799
S	0.263874	1.665857	0.982133
P	1.128277	0.557785	-0.338522
O	1.770739	-0.803463	0.199113
O	2.382389	1.216020	-1.090459
C	-1.637620	-0.343952	-1.126707
C	-1.651081	-1.577139	-0.241446
C	2.460667	-0.848867	1.458563
C	2.320727	2.543422	-1.623205
C	-3.306703	-1.269641	2.023660
C	1.592150	-1.486120	2.518101
C	3.731466	3.045864	-1.812493
C	-3.293086	0.246182	2.076534
H	-2.343465	-0.453713	-1.950272
H	-1.903705	0.558532	-0.577626
H	-0.992455	-1.449838	0.618644
H	-1.284436	-2.439985	-0.798016
H	3.363038	-1.434315	1.281318
H	2.769092	0.151558	1.770976
H	1.781066	2.519147	-2.573533
H	1.766299	3.191442	-0.939355
H	-4.213752	-1.661469	2.487702
H	-2.466419	-1.691406	2.579184
H	2.154227	-1.579157	3.447919
H	0.712297	-0.874991	2.717155
H	1.270370	-2.483902	2.219973
H	3.707954	4.043914	-2.249757
H	4.258428	3.108568	-0.861026
H	4.299921	2.399635	-2.480435
H	-2.358053	0.655752	1.695178
H	-4.113559	0.664604	1.494984
H	-3.398500	0.589992	3.107261

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	C7	1.828628
S1	P4	2.076580
S2	C8	1.816084
S2	C11	1.815878
S3	P4	1.928509
P4	O6	1.603583
P4	O5	1.598376
O5	C9	1.436759
O6	C10	1.431648
C7	H16	1.089389
C7	C8	1.518097
C7	H15	1.090194
C8	H17	1.090756
C8	H18	1.090276
C9	H20	1.092510
C9	H19	1.090155
C9	C12	1.510971
C10	C13	1.509458
C10	H22	1.093147
C10	H21	1.093136
C11	H24	1.092048
C11	H23	1.091605
C11	C14	1.516806
C12	H26	1.089607
C12	H25	1.090481
C12	H27	1.089950
C13	H29	1.089454
C13	H28	1.089888
C13	H30	1.089449
C14	H32	1.089244
C14	H31	1.089709
C14	H33	1.091657

Total SCF energy

	Value	Units
Total Energy	-2002.86645292	Eh
Nuclear Repulsion	1541.37056731	Eh
Electronic Energy	-3544.23702022	Eh
One Electron Energy	-5825.64166464	Eh
Two Electron Energy	2281.40464442	Eh
Potential Energy	-4000.76135624	Eh
Kinetic Energy	1997.89490332	Eh
Virial Ratio	2.00248839
Dispersion correction	-0.015908039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.45079	-0.69481	0.75597
y	1.94792	-1.76856	0.17936
z	10.24020	-10.02451	0.21569
μ [Debye]			2.04956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86645292	Eh
Final Single Point Energy	-2002.88236095
Nuclear Repulsion	1541.37056731	Eh
Dispersion correction	-0.015908039	Eh

Report data

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