Cadusafos_CONF681_gas

Title:	Cadusafos_CONF681_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387107
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_CONF681_gas
S	1.565854	1.359863	-0.758504
S	-0.327081	-1.333393	-0.794917
P	-0.114592	0.510842	0.133268
O	-1.277358	1.380162	-0.558376
O	-0.139394	0.458644	1.613241
C	2.954171	0.896625	0.368161
C	-1.419652	-2.198771	0.413437
C	3.115576	-0.607436	0.553503
C	-2.859079	-1.710738	0.294751
C	2.892027	1.662342	1.679097
C	-1.255631	-3.685978	0.135505
C	3.419524	-1.368064	-0.726267
C	-3.793988	-2.354324	1.310874
C	-1.515180	2.723655	-0.110204
C	-2.851390	3.172170	-0.649714
H	3.807276	1.263201	-0.212204
H	-1.029529	-1.966138	1.406108
H	2.230949	-1.017514	1.045586
H	3.939430	-0.749074	1.260476
H	-2.882054	-0.628852	0.432849
H	-3.216861	-1.895553	-0.721539
H	2.806901	2.734281	1.506847
H	3.808315	1.485772	2.246347
H	2.048408	1.344635	2.287152
H	-1.619241	-3.948113	-0.859438
H	-1.820550	-4.271024	0.861125
H	-0.212563	-3.991398	0.207990
H	2.611173	-1.280717	-1.450453
H	3.561401	-2.428566	-0.519885
H	4.332567	-0.998315	-1.196321
H	-4.786005	-1.906904	1.252433
H	-3.430224	-2.210569	2.329597
H	-3.914351	-3.425018	1.146415
H	-0.711970	3.370657	-0.472732
H	-1.505829	2.761067	0.981718
H	-2.872345	3.139797	-1.738410
H	-3.660617	2.548769	-0.270767
H	-3.044227	4.199356	-0.339635

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	1.846994
S1	P3	2.083265
S2	P3	2.075544
S2	C7	1.844644
P3	O5	1.481101
P3	O4	1.608140
O4	C14	1.436103
C6	H16	1.094984
C6	C10	1.519453
C6	C8	1.524009
C7	C11	1.521819
C7	H17	1.091655
C7	C9	1.524537
C8	H19	1.094809
C8	H18	1.092188
C8	C12	1.519457
C9	H21	1.093165
C9	H20	1.090906
C9	C13	1.523405
C10	H22	1.089022
C10	H23	1.092032
C10	H24	1.087365
C11	H25	1.091255
C11	H26	1.089925
C11	H27	1.089278
C12	H29	1.089673
C12	H30	1.091473
C12	H28	1.088810
C13	H33	1.089917
C13	H32	1.091232
C13	H31	1.089815
C14	H34	1.093245
C14	H35	1.092603
C14	C15	1.509203
C15	H37	1.089531
C15	H38	1.090159
C15	H36	1.089379

Total SCF energy

	Value	Units
Total Energy	-1683.30795280	Eh
Nuclear Repulsion	1579.33378077	Eh
Electronic Energy	-3262.64173357	Eh
One Electron Energy	-5456.14134608	Eh
Two Electron Energy	2193.49961251	Eh
Potential Energy	-3361.87979966	Eh
Kinetic Energy	1678.57184686	Eh
Virial Ratio	2.00282151
Dispersion correction	-0.017852932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.56839	4.47834	-0.09006
y	-7.54421	7.58384	0.03963
z	7.05016	-7.03961	0.01055
μ [Debye]			0.25152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3079528	Eh
Final Single Point Energy	-1683.32580573
Nuclear Repulsion	1579.33378077	Eh
Dispersion correction	-0.017852932	Eh

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