Disulfoton_CONF428_gas

Title:	Disulfoton_CONF428_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384760
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_CONF428_gas
S	-0.147418	-1.531556	-0.494521
S	-3.514828	-0.610127	-0.036845
S	1.451369	0.263856	1.941812
P	1.093472	0.048249	0.061458
O	2.369024	-0.190622	-0.881251
O	0.393490	1.294670	-0.663068
C	-1.156627	-1.719811	1.008977
C	-2.212011	-0.650903	1.218819
C	3.543845	-0.869701	-0.423230
C	0.664763	2.645634	-0.267413
C	-2.936153	0.686149	-1.172638
C	3.342438	-2.357707	-0.244080
C	2.055928	3.107664	-0.638617
C	-4.058588	1.025861	-2.137080
H	-0.482529	-1.767381	1.865990
H	-1.623910	-2.698121	0.892381
H	-1.757448	0.336256	1.317968
H	-2.709486	-0.854130	2.170084
H	4.292568	-0.670890	-1.189421
H	3.884669	-0.414198	0.509620
H	-0.090317	3.238787	-0.782539
H	0.500358	2.747894	0.808115
H	-2.659175	1.565093	-0.587765
H	-2.050952	0.346850	-1.706561
H	2.949786	-2.821781	-1.148070
H	4.301634	-2.822405	-0.013886
H	2.661751	-2.576653	0.577505
H	2.819711	2.591534	-0.057814
H	2.259190	2.952769	-1.697301
H	2.148524	4.173505	-0.428025
H	-4.940907	1.387261	-1.609509
H	-3.736631	1.804457	-2.828967
H	-4.351525	0.159390	-2.729802

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	1.820563
S1	P4	2.084395
S2	C8	1.809886
S2	C11	1.818027
S3	P4	1.926216
P4	O6	1.602647
P4	O5	1.603993
O5	C9	1.432179
O6	C10	1.433609
C7	C8	1.516718
C7	H15	1.091395
C7	H16	1.090430
C8	H17	1.091302
C8	H18	1.092560
C9	C12	1.512224
C9	H19	1.089569
C9	H20	1.092636
C10	H22	1.092816
C10	C13	1.512152
C10	H21	1.089647
C11	H23	1.091483
C11	H24	1.088016
C11	C14	1.518359
C12	H27	1.089162
C12	H26	1.090408
C12	H25	1.089375
C13	H30	1.090385
C13	H29	1.089091
C13	H28	1.089535
C14	H31	1.089692
C14	H32	1.090218
C14	H33	1.089910

Total SCF energy

	Value	Units
Total Energy	-2002.86342095	Eh
Nuclear Repulsion	1570.06456547	Eh
Electronic Energy	-3572.92798642	Eh
One Electron Energy	-5883.20812997	Eh
Two Electron Energy	2310.28014355	Eh
Potential Energy	-4000.76834548	Eh
Kinetic Energy	1997.90492453	Eh
Virial Ratio	2.00248185
Dispersion correction	-0.016167178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48472	0.21953	0.70425
y	7.02394	-6.59637	0.42757
z	-5.35186	5.06283	-0.28904
μ [Debye]			2.21928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86342095	Eh
Final Single Point Energy	-2002.87958813
Nuclear Repulsion	1570.06456547	Eh
Dispersion correction	-0.016167178	Eh

Report data

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