Disulfoton_CONF7_gas

Title:	Disulfoton_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384736
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_CONF7_gas
S	0.662872	-0.587060	-1.629679
S	-3.202534	-1.811753	0.204414
S	-0.167323	1.927992	0.521268
P	1.172731	0.673309	-0.031209
O	1.629858	-0.277471	1.167302
O	2.573605	1.252546	-0.557681
C	-1.124353	-0.803232	-1.307238
C	-1.423292	-1.680133	-0.106405
C	2.622811	-1.302370	1.031076
C	2.694792	2.560160	-1.133701
C	-3.527282	-0.224174	1.030480
C	2.074416	-2.599485	1.573596
C	2.095947	2.653110	-2.518712
C	-2.970004	-0.132461	2.438477
H	-1.524318	-1.247696	-2.218524
H	-1.558806	0.190307	-1.200470
H	-0.925249	-1.311730	0.790538
H	-1.060919	-2.694722	-0.277525
H	2.924570	-1.428271	-0.011566
H	3.501322	-0.978180	1.590581
H	2.235064	3.291851	-0.465811
H	3.766807	2.752737	-1.158764
H	-3.153636	0.594691	0.413682
H	-4.615079	-0.138584	1.039677
H	2.850175	-3.365161	1.555037
H	1.735612	-2.488603	2.602881
H	1.239061	-2.953291	0.971017
H	2.311810	3.636799	-2.936444
H	2.512798	1.901803	-3.188363
H	1.013668	2.532665	-2.495652
H	-1.881347	-0.171594	2.445569
H	-3.252733	0.819107	2.891336
H	-3.349402	-0.937051	3.066625

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	1.828899
S1	P4	2.098474
S2	C11	1.818860
S2	C8	1.810976
S3	P4	1.917082
P4	O6	1.604723
P4	O5	1.596677
O5	C9	1.433503
O6	C10	1.433994
C7	C8	1.516681
C7	H15	1.089937
C7	H16	1.089619
C8	H17	1.090080
C8	H18	1.090865
C9	H19	1.092709
C9	C12	1.509163
C9	H20	1.090838
C10	H22	1.089463
C10	H21	1.092153
C10	C13	1.511790
C11	H24	1.091198
C11	H23	1.091142
C11	C14	1.517045
C12	H25	1.090140
C12	H26	1.089271
C12	H27	1.089081
C13	H30	1.089205
C13	H28	1.090294
C13	H29	1.089339
C14	H31	1.089383
C14	H32	1.091100
C14	H33	1.088980

Total SCF energy

	Value	Units
Total Energy	-2002.86556622	Eh
Nuclear Repulsion	1562.87057289	Eh
Electronic Energy	-3565.73613911	Eh
One Electron Energy	-5868.66548424	Eh
Two Electron Energy	2302.92934513	Eh
Potential Energy	-4000.75787650	Eh
Kinetic Energy	1997.89231028	Eh
Virial Ratio	2.00248925
Dispersion correction	-0.016842879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15944	0.89906	1.05850
y	-2.50602	2.38558	-0.12045
z	3.55196	-3.88258	-0.33062
μ [Debye]			2.83527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86556622	Eh
Final Single Point Energy	-2002.8824091
Nuclear Repulsion	1562.87057289	Eh
Dispersion correction	-0.016842879	Eh

Report data

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