Cadusafos_CONF27_gas

Title:	Cadusafos_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387142
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_CONF27_gas
S	1.052908	0.324257	-1.075512
S	-2.010082	-0.527643	-0.453284
P	-0.380283	0.418457	0.443578
O	-0.876085	1.940425	0.512260
O	0.069883	-0.072197	1.761969
C	2.616355	0.827495	-0.229173
C	-1.923479	-2.258787	0.192423
C	3.188886	-0.287396	0.639482
C	-0.608963	-2.968516	-0.105020
C	2.488717	2.146580	0.515066
C	-2.324705	-2.316480	1.656646
C	3.468587	-1.583471	-0.103259
C	-0.304158	-3.136990	-1.583784
C	-1.352144	2.672360	-0.616783
C	-1.347232	4.143265	-0.274932
H	3.274680	0.974361	-1.091644
H	-2.710047	-2.727185	-0.408169
H	2.519741	-0.466796	1.481136
H	4.123945	0.093211	1.063662
H	0.210287	-2.458606	0.405942
H	-0.677049	-3.956132	0.362279
H	2.072355	2.928883	-0.118140
H	3.477141	2.471697	0.844655
H	1.864960	2.049842	1.402321
H	-2.414129	-3.359406	1.967662
H	-3.286537	-1.833645	1.821841
H	-1.585074	-1.833815	2.290921
H	2.551996	-2.033006	-0.484597
H	3.943262	-2.309620	0.556403
H	4.136411	-1.424237	-0.952045
H	-0.199642	-2.177185	-2.086807
H	-1.093523	-3.696936	-2.088315
H	0.627848	-3.684377	-1.724113
H	-2.364080	2.338379	-0.864191
H	-0.714825	2.480450	-1.485157
H	-0.339013	4.496489	-0.060635
H	-1.732003	4.714484	-1.119845
H	-1.976506	4.353474	0.588695

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	1.847675
S1	P3	2.090585
S2	P3	2.087034
S2	C7	1.849675
P3	O4	1.602162
P3	O5	1.477006
O4	C14	1.427270
C6	C10	1.519924
C6	H16	1.094905
C6	C8	1.524905
C7	H17	1.094896
C7	C9	1.523201
C7	C11	1.519296
C8	C12	1.519772
C8	H18	1.090101
C8	H19	1.095046
C9	C13	1.519221
C9	H21	1.094710
C9	H20	1.091907
C10	H23	1.091472
C10	H24	1.088877
C10	H22	1.089176
C11	H27	1.087347
C11	H26	1.088825
C11	H25	1.091981
C12	H29	1.089845
C12	H28	1.089789
C12	H30	1.091688
C13	H31	1.088660
C13	H33	1.089936
C13	H32	1.091416
C14	C15	1.510115
C14	H35	1.094111
C14	H34	1.093969
C15	H38	1.089048
C15	H36	1.089585
C15	H37	1.090054

Total SCF energy

	Value	Units
Total Energy	-1683.30499664	Eh
Nuclear Repulsion	1611.86276035	Eh
Electronic Energy	-3295.16775699	Eh
One Electron Energy	-5521.08422355	Eh
Two Electron Energy	2225.91646656	Eh
Potential Energy	-3361.87593971	Eh
Kinetic Energy	1678.57094307	Eh
Virial Ratio	2.00282029
Dispersion correction	-0.019678946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.36699	-9.24030	0.12669
y	-4.93878	5.13866	0.19987
z	-0.22660	-0.53712	-0.76373
μ [Debye]			2.03229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30499664	Eh
Final Single Point Energy	-1683.32467559
Nuclear Repulsion	1611.86276035	Eh
Dispersion correction	-0.019678946	Eh

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