Cadusafos_CONF911_gas

Title:	Cadusafos_CONF911_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387073
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_CONF911_gas
S	1.637168	0.993976	-0.486623
S	-0.586374	-1.404203	-0.715798
P	-0.175656	0.351674	0.310715
O	-1.207759	1.399231	-0.340579
O	-0.211796	0.236863	1.786014
C	2.807609	0.309426	0.769694
C	-1.881973	-2.147167	0.369987
C	4.106747	1.107469	0.670234
C	-3.236410	-1.484391	0.143421
C	2.993414	-1.187093	0.598740
C	-1.881785	-3.639005	0.068847
C	4.861434	0.971376	-0.644637
C	-4.320056	-2.010745	1.077087
C	-1.293237	2.729750	0.188127
C	-2.477629	3.413264	-0.450185
H	2.353176	0.511588	1.740007
H	-1.553454	-1.981224	1.398047
H	4.746938	0.771762	1.491770
H	3.891024	2.160376	0.864719
H	-3.137646	-0.407797	0.287924
H	-3.533572	-1.625206	-0.899173
H	3.737185	-1.551047	1.311166
H	3.327290	-1.444563	-0.405425
H	2.065435	-1.724973	0.784987
H	-2.196234	-3.838195	-0.956953
H	-2.570703	-4.159137	0.734531
H	-0.894173	-4.075001	0.212798
H	5.774099	1.566385	-0.621848
H	4.269402	1.317504	-1.492904
H	5.152687	-0.059702	-0.843915
H	-4.562144	-3.056194	0.886391
H	-5.240452	-1.440519	0.953112
H	-4.019711	-1.922564	2.122426
H	-0.367273	3.267098	-0.034404
H	-1.404624	2.692142	1.274071
H	-2.555825	4.434510	-0.077526
H	-2.375357	3.456635	-1.533701
H	-3.407092	2.896882	-0.212637

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	2.081978
S1	C6	1.848479
S2	P3	2.074975
S2	C7	1.846484
P3	O5	1.480201
P3	O4	1.608352
O4	C14	1.434265
C6	H16	1.090361
C6	C10	1.517669
C6	C8	1.527915
C7	C9	1.524829
C7	C11	1.521928
C7	H17	1.091957
C8	H18	1.094287
C8	H19	1.092233
C8	C12	1.522156
C9	H20	1.090729
C9	H21	1.093223
C9	C13	1.524162
C10	H22	1.092341
C10	H24	1.088645
C10	H23	1.089087
C11	H27	1.089124
C11	H26	1.090083
C11	H25	1.091247
C12	H28	1.089730
C12	H29	1.090809
C12	H30	1.089799
C13	H33	1.091200
C13	H31	1.089924
C13	H32	1.089796
C14	H35	1.092289
C14	C15	1.509112
C14	H34	1.093468
C15	H36	1.089923
C15	H37	1.089196
C15	H38	1.089487

Total SCF energy

	Value	Units
Total Energy	-1683.30840719	Eh
Nuclear Repulsion	1549.85997576	Eh
Electronic Energy	-3233.16838295	Eh
One Electron Energy	-5397.14321932	Eh
Two Electron Energy	2163.97483637	Eh
Potential Energy	-3361.87539968	Eh
Kinetic Energy	1678.56699249	Eh
Virial Ratio	2.00282468
Dispersion correction	-0.016672562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17586	2.12543	-0.05043
y	-3.95440	4.07786	0.12346
z	3.67434	-3.69656	-0.02222
μ [Debye]			0.34365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30840719	Eh
Final Single Point Energy	-1683.32507975
Nuclear Repulsion	1549.85997576	Eh
Dispersion correction	-0.016672562	Eh

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