Disulfoton_CONF339_gas

Title:	Disulfoton_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384776
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_CONF339_gas
S	-0.341242	-1.380979	-0.504073
S	-3.979031	-0.680975	0.031921
S	1.394984	0.106752	2.025382
P	1.042104	0.039091	0.134454
O	2.271645	-0.316646	-0.831674
O	0.523226	1.401779	-0.524471
C	-1.436398	-1.506426	0.946549
C	-2.499940	-0.426475	1.042648
C	3.125196	-1.431180	-0.534777
C	0.974481	2.682131	-0.057318
C	-3.465050	-0.262181	-1.658937
C	4.426774	-0.962492	0.071920
C	2.418366	2.962531	-0.407209
C	-2.989274	1.165837	-1.837364
H	-0.799323	-1.499746	1.833087
H	-1.896147	-2.492031	0.870176
H	-2.075100	0.564769	0.878516
H	-2.885504	-0.423251	2.065150
H	2.621196	-2.137303	0.131101
H	3.292214	-1.940867	-1.483908
H	0.311032	3.398244	-0.540483
H	0.818565	2.748312	1.022021
H	-2.716705	-0.969544	-2.014010
H	-4.369392	-0.437559	-2.245212
H	5.090412	-1.815041	0.219688
H	4.933418	-0.252497	-0.581323
H	4.259428	-0.491871	1.039680
H	2.603313	2.834256	-1.472762
H	2.657552	3.993005	-0.142932
H	3.099382	2.315258	0.144398
H	-2.047211	1.342650	-1.320588
H	-2.815746	1.372978	-2.894562
H	-3.727165	1.876834	-1.467508

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	1.821924
S1	P4	2.082777
S2	C8	1.809433
S2	C11	1.816195
S3	P4	1.924763
P4	O6	1.600105
P4	O5	1.603659
O5	C9	1.434881
O6	C10	1.435676
C7	H16	1.090238
C7	H15	1.091723
C7	C8	1.518766
C8	H18	1.092786
C8	H17	1.090868
C9	C12	1.510581
C9	H20	1.090195
C9	H19	1.093627
C10	H22	1.092549
C10	C13	1.511903
C10	H21	1.089234
C11	C14	1.515729
C11	H23	1.089247
C11	H24	1.091930
C12	H27	1.089058
C12	H25	1.090454
C12	H26	1.089728
C13	H28	1.089065
C13	H29	1.090380
C13	H30	1.089502
C14	H33	1.089400
C14	H32	1.091186
C14	H31	1.088946

Total SCF energy

	Value	Units
Total Energy	-2002.86373827	Eh
Nuclear Repulsion	1559.43211941	Eh
Electronic Energy	-3562.29585768	Eh
One Electron Energy	-5861.80408491	Eh
Two Electron Energy	2299.50822723	Eh
Potential Energy	-4000.76821169	Eh
Kinetic Energy	1997.90447342	Eh
Virial Ratio	2.00248223
Dispersion correction	-0.016278794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38570	-4.62149	0.76421
y	8.10717	-7.83409	0.27308
z	-5.59270	5.08537	-0.50733
μ [Debye]			2.43267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86373827	Eh
Final Single Point Energy	-2002.88001706
Nuclear Repulsion	1559.43211941	Eh
Dispersion correction	-0.016278794	Eh

Report data

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