Cadusafos_CONF224_gas

Title:	Cadusafos_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387147
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_CONF224_gas
S	1.363885	0.541627	1.363283
S	-0.687802	-0.602580	-1.047798
P	-0.511359	0.778895	0.506599
O	-0.408233	2.134335	-0.349860
O	-1.552962	0.719232	1.551782
C	2.516882	0.718092	-0.066120
C	-0.913362	-2.150978	-0.068192
C	3.627256	-0.319991	0.069624
C	-2.357278	-2.316911	0.397043
C	3.053088	2.137736	-0.120811
C	-0.413061	-3.302514	-0.927577
C	3.161258	-1.758942	-0.078813
C	-3.382992	-2.455814	-0.717132
C	-1.543910	3.007971	-0.465813
C	-2.602399	2.466882	-1.400621
H	1.944808	0.497843	-0.971066
H	-0.265626	-2.060293	0.807903
H	4.143446	-0.183524	1.024635
H	4.368635	-0.097848	-0.704261
H	-2.386066	-3.208683	1.032479
H	-2.618043	-1.477252	1.040541
H	3.621805	2.379221	0.777638
H	2.248230	2.862956	-0.217365
H	3.717754	2.252376	-0.979641
H	-0.931720	-3.357130	-1.884788
H	-0.579773	-4.247564	-0.407530
H	0.653058	-3.213298	-1.129136
H	2.656517	-1.907925	-1.034685
H	2.464943	-2.038446	0.711550
H	4.005062	-2.447311	-0.037331
H	-4.386297	-2.532301	-0.298828
H	-3.218358	-3.346103	-1.325147
H	-3.370624	-1.589892	-1.380097
H	-1.135860	3.944459	-0.844436
H	-1.963444	3.199595	0.523362
H	-3.385211	3.215081	-1.529722
H	-2.189789	2.237847	-2.382630
H	-3.068071	1.565224	-1.004182

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	P3	2.075270
S1	C6	1.844921
S2	P3	2.087045
S2	C7	1.846088
P3	O4	1.606666
P3	O5	1.476788
O4	C14	1.437514
C6	C10	1.518518
C6	H16	1.093026
C6	C8	1.526097
C7	C9	1.526064
C7	C11	1.521473
C7	H17	1.093311
C8	H19	1.094481
C8	H18	1.094130
C8	C12	1.519792
C9	H21	1.089548
C9	H20	1.095383
C9	C13	1.520779
C10	H22	1.090397
C10	H23	1.087687
C10	H24	1.092022
C11	H27	1.088667
C11	H26	1.091495
C11	H25	1.090066
C12	H30	1.089760
C12	H28	1.091169
C12	H29	1.089794
C13	H32	1.090597
C13	H33	1.090640
C13	H31	1.089702
C14	H34	1.089436
C14	H35	1.091419
C14	C15	1.512297
C15	H38	1.089496
C15	H37	1.089516
C15	H36	1.090534

Total SCF energy

	Value	Units
Total Energy	-1683.30673677	Eh
Nuclear Repulsion	1597.27374608	Eh
Electronic Energy	-3280.58048285	Eh
One Electron Energy	-5491.80641231	Eh
Two Electron Energy	2211.22592945	Eh
Potential Energy	-3361.87981575	Eh
Kinetic Energy	1678.57307898	Eh
Virial Ratio	2.00282005
Dispersion correction	-0.019253939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.58864	-1.02289	0.56575
y	-10.41335	10.30596	-0.10738
z	-9.57942	8.57051	-1.00891
μ [Debye]			2.95276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30673677	Eh
Final Single Point Energy	-1683.32599071
Nuclear Repulsion	1597.27374608	Eh
Dispersion correction	-0.019253939	Eh

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