Cadusafos_CONF825_gas

Title:	Cadusafos_CONF825_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387084
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_CONF825_gas
S	1.272793	-0.267592	-0.848415
S	-1.987014	-0.533269	-0.922213
P	-0.441086	0.450717	0.066193
O	-0.569419	1.920878	-0.570511
O	-0.449457	0.389695	1.546959
C	2.566648	0.538251	0.201216
C	-2.392243	-1.962635	0.175640
C	3.764019	0.800820	-0.709881
C	-1.208365	-2.886211	0.437026
C	2.880197	-0.333685	1.403140
C	-3.095454	-1.511978	1.444840
C	4.896328	1.538048	-0.005874
C	-0.627979	-3.531913	-0.809958
C	-1.588947	2.810003	-0.088228
C	-1.109676	3.632995	1.086006
H	2.163337	1.498170	0.532948
H	-3.110718	-2.496564	-0.455007
H	3.430176	1.384931	-1.569795
H	4.134953	-0.149216	-1.106399
H	-0.434109	-2.348584	0.988772
H	-1.565362	-3.668242	1.114887
H	3.613411	0.150314	2.050259
H	3.287722	-1.296033	1.090578
H	1.985699	-0.512528	1.995272
H	-3.459465	-2.386407	1.988210
H	-3.952261	-0.878591	1.219280
H	-2.422264	-0.961267	2.097443
H	5.340657	0.946498	0.793863
H	4.549497	2.477533	0.427525
H	5.691407	1.776730	-0.711741
H	-1.385184	-4.106508	-1.346408
H	0.180368	-4.214461	-0.549244
H	-0.222189	-2.791674	-1.497916
H	-2.492636	2.250394	0.171580
H	-1.838123	3.447982	-0.936092
H	-0.905984	3.006048	1.951861
H	-0.205282	4.187021	0.835183
H	-1.877274	4.356767	1.362031

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	2.071197
S1	C6	1.850721
S2	P3	2.082083
S2	C7	1.847317
P3	O4	1.607244
P3	O5	1.482046
O4	C14	1.436168
C6	C8	1.527330
C6	H16	1.092772
C6	C10	1.517632
C7	C9	1.524101
C7	H17	1.094990
C7	C11	1.519364
C8	C12	1.523566
C8	H18	1.091828
C8	H19	1.094252
C9	H21	1.094767
C9	C13	1.519457
C9	H20	1.092217
C10	H23	1.090819
C10	H24	1.087535
C10	H22	1.091156
C11	H26	1.089116
C11	H27	1.087363
C11	H25	1.091962
C12	H29	1.091219
C12	H30	1.089664
C12	H28	1.089467
C13	H31	1.091466
C13	H33	1.088993
C13	H32	1.089618
C14	H34	1.094219
C14	H35	1.089945
C14	C15	1.511900
C15	H36	1.088236
C15	H38	1.090524
C15	H37	1.089856

Total SCF energy

	Value	Units
Total Energy	-1683.30745253	Eh
Nuclear Repulsion	1580.61660109	Eh
Electronic Energy	-3263.92405363	Eh
One Electron Energy	-5458.71138164	Eh
Two Electron Energy	2194.78732801	Eh
Potential Energy	-3361.87531938	Eh
Kinetic Energy	1678.56786685	Eh
Virial Ratio	2.00282359
Dispersion correction	-0.018067117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.73793	-9.67123	0.06670
y	-1.72505	1.89595	0.17090
z	9.11422	-9.10100	0.01323
μ [Debye]			0.46751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30745253	Eh
Final Single Point Energy	-1683.32551965
Nuclear Repulsion	1580.61660109	Eh
Dispersion correction	-0.018067117	Eh

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