Cadusafos_CONF915_gas

Title:	Cadusafos_CONF915_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387071
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_CONF915_gas
S	1.638966	-0.233062	-0.558783
S	-1.532348	-0.965317	-0.996673
P	-0.268455	0.376037	-0.032068
O	-0.445034	1.705368	-0.917261
O	-0.520148	0.525642	1.420063
C	2.636598	0.838390	0.573530
C	-1.858370	-2.153565	0.380441
C	3.944804	1.140765	-0.153430
C	-3.167434	-2.874467	0.071980
C	2.815636	0.149258	1.913810
C	-0.697065	-3.115863	0.547892
C	4.846176	2.092121	0.622887
C	-4.400095	-1.983466	0.089818
C	-1.590721	2.542621	-0.696838
C	-1.314486	3.594601	0.353406
H	2.086121	1.772946	0.706685
H	-1.979437	-1.552095	1.282867
H	3.713635	1.574879	-1.128188
H	4.477782	0.205443	-0.349619
H	-3.085194	-3.395593	-0.886520
H	-3.278309	-3.658402	0.827420
H	3.364743	-0.786510	1.800418
H	1.852262	-0.068622	2.368982
H	3.370872	0.785996	2.604507
H	-0.535218	-3.699726	-0.358614
H	-0.905234	-3.808547	1.366010
H	0.230302	-2.594972	0.781341
H	4.327045	3.020889	0.865502
H	5.724552	2.352406	0.032637
H	5.200669	1.655747	1.556195
H	-4.497150	-1.468305	1.046651
H	-5.304597	-2.572215	-0.061630
H	-4.364796	-1.224379	-0.691079
H	-2.461261	1.938113	-0.424752
H	-1.805240	2.999768	-1.662924
H	-0.446493	4.197565	0.087066
H	-2.171753	4.263644	0.436887
H	-1.140662	3.142184	1.328055

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	1.850787
S1	P3	2.070431
S2	C7	1.847882
S2	P3	2.080173
P3	O5	1.481356
P3	O4	1.606819
O4	C14	1.436028
C6	C8	1.526861
C6	C10	1.517665
C6	H16	1.092772
C7	H17	1.091236
C7	C11	1.517461
C7	C9	1.525941
C8	C12	1.523226
C8	H18	1.091809
C8	H19	1.094250
C9	C13	1.521070
C9	H20	1.094101
C9	H21	1.094320
C10	H22	1.090889
C10	H23	1.087540
C10	H24	1.091231
C11	H26	1.091999
C11	H25	1.090341
C11	H27	1.088961
C12	H28	1.091315
C12	H30	1.089565
C12	H29	1.089811
C13	H32	1.089810
C13	H31	1.091027
C13	H33	1.089614
C14	H34	1.094212
C14	H35	1.090103
C14	C15	1.511946
C15	H38	1.088502
C15	H37	1.090639
C15	H36	1.089915

Total SCF energy

	Value	Units
Total Energy	-1683.30887918	Eh
Nuclear Repulsion	1555.34577404	Eh
Electronic Energy	-3238.65465321	Eh
One Electron Energy	-5408.11656471	Eh
Two Electron Energy	2169.46191150	Eh
Potential Energy	-3361.87958202	Eh
Kinetic Energy	1678.57070284	Eh
Virial Ratio	2.00282274
Dispersion correction	-0.016923678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70464	-2.73052	-0.02588
y	1.49134	-1.31534	0.17600
z	9.88133	-9.86571	0.01562
μ [Debye]			0.45391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30887918	Eh
Final Single Point Energy	-1683.32580285
Nuclear Repulsion	1555.34577404	Eh
Dispersion correction	-0.016923678	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License