Cadusafos_CONF92_gas

Title:	Cadusafos_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387069
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_CONF92_gas
S	1.568424	1.489035	-0.487798
S	-0.405194	-1.121780	-0.569643
P	-0.093557	0.667327	0.463409
O	-1.263327	1.659181	0.002760
O	-0.055773	0.502422	1.929879
C	2.998312	0.876408	0.511500
C	-1.673963	-1.902387	0.527242
C	3.098652	-0.642318	0.576480
C	-2.703466	-2.611105	-0.345809
C	3.044101	1.542815	1.876139
C	-0.983983	-2.836499	1.504764
C	3.280479	-1.319449	-0.771331
C	-3.545581	-1.680419	-1.203434
C	-1.561267	1.971111	-1.357314
C	-2.981915	2.477165	-1.433958
H	3.830250	1.251016	-0.093675
H	-2.168931	-1.100696	1.079728
H	2.230250	-1.050161	1.098137
H	3.959744	-0.869455	1.213030
H	-2.205166	-3.357609	-0.971457
H	-3.358001	-3.174193	0.326645
H	3.982914	1.287163	2.371599
H	2.223355	1.213784	2.508852
H	2.994802	2.626925	1.788904
H	-0.437065	-3.622023	0.982025
H	-1.721617	-3.313438	2.153884
H	-0.285358	-2.289003	2.133995
H	4.177819	-0.957994	-1.276425
H	2.432278	-1.142319	-1.430435
H	3.381113	-2.397537	-0.650077
H	-2.937904	-1.151462	-1.937213
H	-4.052186	-0.933300	-0.589610
H	-4.310893	-2.235825	-1.745067
H	-1.438902	1.083293	-1.985031
H	-0.859480	2.730789	-1.712519
H	-3.220517	2.745740	-2.462934
H	-3.689033	1.712957	-1.112821
H	-3.123510	3.360621	-0.812975

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	1.848915
S1	P3	2.083790
S2	P3	2.089310
S2	C7	1.849940
P3	O5	1.476196
P3	O4	1.601354
O4	C14	1.426839
C6	H16	1.094846
C6	C10	1.519353
C6	C8	1.523424
C7	H17	1.092219
C7	C9	1.524590
C7	C11	1.517955
C8	H19	1.094654
C8	H18	1.092055
C8	C12	1.519264
C9	H21	1.094385
C9	H20	1.094078
C9	C13	1.520150
C10	H24	1.088731
C10	H22	1.091883
C10	H23	1.087295
C11	H25	1.090607
C11	H26	1.092214
C11	H27	1.088008
C12	H30	1.089543
C12	H29	1.088686
C12	H28	1.091324
C13	H31	1.089724
C13	H33	1.089745
C13	H32	1.091611
C14	H34	1.094177
C14	C15	1.510035
C14	H35	1.093520
C15	H36	1.089888
C15	H38	1.089111
C15	H37	1.089568

Total SCF energy

	Value	Units
Total Energy	-1683.30586092	Eh
Nuclear Repulsion	1596.74545308	Eh
Electronic Energy	-3280.05131400	Eh
One Electron Energy	-5490.74797644	Eh
Two Electron Energy	2210.69666245	Eh
Potential Energy	-3361.87844462	Eh
Kinetic Energy	1678.57258370	Eh
Virial Ratio	2.00281982
Dispersion correction	-0.018848498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.99908	3.86101	-0.13807
y	-10.16312	9.81319	-0.34994
z	-2.08494	1.22572	-0.85922
μ [Debye]			2.38411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30586092	Eh
Final Single Point Energy	-1683.32470942
Nuclear Repulsion	1596.74545308	Eh
Dispersion correction	-0.018848498	Eh

Report data

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