Cadusafos_CONF781_gas

Title:	Cadusafos_CONF781_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387091
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_CONF781_gas
S	1.301450	1.002142	-0.910321
S	-0.868080	-1.344256	-1.143701
P	-0.367892	0.250304	0.089155
O	-1.510532	1.339623	-0.215467
O	-0.141689	-0.030336	1.525979
C	2.659411	0.218144	0.065114
C	-2.450266	-2.027726	-0.478628
C	3.908271	1.076353	-0.115628
C	-2.435317	-2.329972	1.015392
C	2.880497	-1.218277	-0.371871
C	-3.638311	-1.176997	-0.897271
C	3.803634	2.476344	0.469294
C	-1.327475	-3.265959	1.467494
C	-1.794074	2.374244	0.739445
C	-0.710207	3.426464	0.822971
H	2.346712	0.248008	1.110308
H	-2.491751	-2.979036	-1.019795
H	4.171557	1.124604	-1.176547
H	4.729660	0.541746	0.370912
H	-2.389296	-1.399441	1.583795
H	-3.407675	-2.777392	1.247019
H	1.989666	-1.827249	-0.224181
H	3.688822	-1.664019	0.211766
H	3.152329	-1.272469	-1.426345
H	-3.635395	-0.987323	-1.969405
H	-3.640962	-0.215279	-0.387846
H	-4.567402	-1.692938	-0.646820
H	3.034195	3.067008	-0.027052
H	4.748366	3.009792	0.366895
H	3.557941	2.439797	1.531666
H	-1.441788	-3.508158	2.523744
H	-0.346622	-2.812314	1.340405
H	-1.344182	-4.203708	0.908958
H	-1.972556	1.930337	1.720917
H	-2.729362	2.816013	0.396038
H	-1.047212	4.234291	1.473698
H	0.213017	3.026397	1.240364
H	-0.487810	3.850481	-0.155701

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	2.085885
S1	C6	1.846668
S2	C7	1.847367
S2	P3	2.076715
P3	O5	1.481347
P3	O4	1.607805
O4	C14	1.436208
C6	C10	1.517610
C6	H16	1.091377
C6	C8	1.526054
C7	C9	1.524359
C7	H17	1.095250
C7	C11	1.520017
C8	H19	1.094169
C8	H18	1.094165
C8	C12	1.520874
C9	H20	1.091370
C9	H21	1.095133
C9	C13	1.519138
C10	H24	1.090296
C10	H22	1.089146
C10	H23	1.092111
C11	H25	1.088787
C11	H26	1.088312
C11	H27	1.091847
C12	H29	1.089757
C12	H30	1.091025
C12	H28	1.089624
C13	H31	1.089675
C13	H33	1.091611
C13	H32	1.088126
C14	H35	1.089886
C14	H34	1.091878
C14	C15	1.512915
C15	H38	1.089518
C15	H36	1.090689
C15	H37	1.089318

Total SCF energy

	Value	Units
Total Energy	-1683.30570898	Eh
Nuclear Repulsion	1591.27673311	Eh
Electronic Energy	-3274.58244209	Eh
One Electron Energy	-5480.08544686	Eh
Two Electron Energy	2205.50300476	Eh
Potential Energy	-3361.86964826	Eh
Kinetic Energy	1678.56393928	Eh
Virial Ratio	2.00282490
Dispersion correction	-0.018779887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.13247	-3.37486	-0.24239
y	-0.32113	0.52789	0.20676
z	8.46911	-8.42751	0.04160
μ [Debye]			0.81668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30570898	Eh
Final Single Point Energy	-1683.32448887
Nuclear Repulsion	1591.27673311	Eh
Dispersion correction	-0.018779887	Eh

Report data

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