Cadusafos_CONF106_gas

Title:	Cadusafos_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387158
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_CONF106_gas
S	1.000465	0.588177	-0.999504
S	-1.920128	-0.657914	-0.433188
P	-0.457011	0.488043	0.501562
O	-1.167039	1.917704	0.591733
O	0.032370	0.013939	1.810170
C	2.563595	0.953456	-0.085313
C	-1.068776	-2.300324	-0.433701
C	3.102701	-0.263443	0.657800
C	-1.919466	-3.307063	0.332460
C	2.459511	2.186448	0.796000
C	-0.794395	-2.719201	-1.866624
C	3.372161	-1.471155	-0.224794
C	-2.089953	-2.985293	1.808233
C	-1.604680	2.666170	-0.546315
C	-0.827588	3.956830	-0.652123
H	3.234464	1.177182	-0.921605
H	-0.121503	-2.169295	0.095333
H	2.420491	-0.523516	1.466973
H	4.039027	0.048591	1.132239
H	-2.895676	-3.403528	-0.151756
H	-1.433108	-4.281907	0.224025
H	3.444827	2.427595	1.198967
H	1.791734	2.022576	1.639941
H	2.108464	3.052690	0.238008
H	-0.162438	-1.992399	-2.374389
H	-1.718539	-2.825228	-2.435643
H	-0.281325	-3.682802	-1.881141
H	4.056381	-1.227428	-1.039955
H	2.455594	-1.858588	-0.669654
H	3.825184	-2.276191	0.353342
H	-2.632195	-3.783249	2.314847
H	-2.642841	-2.058743	1.954925
H	-1.125508	-2.867227	2.302450
H	-2.668916	2.859579	-0.404837
H	-1.500035	2.085414	-1.467069
H	-0.894494	4.537000	0.267109
H	0.222270	3.762504	-0.866334
H	-1.228840	4.562728	-1.464906

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	1.847309
S1	P3	2.094627
S2	P3	2.080309
S2	C7	1.849949
P3	O4	1.598812
P3	O5	1.475372
O4	C14	1.430694
C6	H16	1.095218
C6	C10	1.519150
C6	C8	1.524367
C7	C11	1.517897
C7	C9	1.524533
C7	H17	1.092873
C8	H19	1.095063
C8	H18	1.089867
C8	C12	1.519917
C9	H21	1.094816
C9	C13	1.520035
C9	H20	1.093964
C10	H24	1.088561
C10	H22	1.091504
C10	H23	1.088585
C11	H27	1.091778
C11	H26	1.090443
C11	H25	1.088777
C12	H28	1.091809
C12	H29	1.090000
C12	H30	1.089750
C13	H32	1.088898
C13	H31	1.089687
C13	H33	1.090112
C14	H35	1.093625
C14	C15	1.510255
C14	H34	1.090881
C15	H38	1.090290
C15	H36	1.089064
C15	H37	1.088968

Total SCF energy

	Value	Units
Total Energy	-1683.30540418	Eh
Nuclear Repulsion	1603.72893640	Eh
Electronic Energy	-3287.03434058	Eh
One Electron Energy	-5504.71654762	Eh
Two Electron Energy	2217.68220703	Eh
Potential Energy	-3361.88055200	Eh
Kinetic Energy	1678.57514782	Eh
Virial Ratio	2.00281802
Dispersion correction	-0.019328968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35066	-9.01332	0.33734
y	-6.26126	6.44879	0.18753
z	-1.20921	0.18848	-1.02073
μ [Debye]			2.77378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30540418	Eh
Final Single Point Energy	-1683.32473315
Nuclear Repulsion	1603.7289364	Eh
Dispersion correction	-0.019328968	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License