Cadusafos_CONF555_gas

Title:	Cadusafos_CONF555_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387118
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_CONF555_gas
S	1.461772	0.010979	0.869749
S	-1.354900	-0.471424	-1.018258
P	-0.550978	0.458678	0.675138
O	-0.515238	1.976480	0.150759
O	-1.261481	0.183124	1.939933
C	2.169370	0.465423	-0.775038
C	-2.052225	-2.048326	-0.352574
C	3.238614	-0.565655	-1.134553
C	-1.035933	-2.906275	0.392179
C	2.689315	1.892728	-0.759218
C	-3.322584	-1.797535	0.443500
C	4.419544	-0.639098	-0.177757
C	0.155180	-3.339304	-0.444630
C	-1.736945	2.721959	0.030536
C	-1.432577	4.181342	0.268250
H	1.360102	0.372700	-1.503392
H	-2.313940	-2.559266	-1.284683
H	3.599231	-0.318489	-2.137875
H	2.769276	-1.548264	-1.212538
H	-0.705815	-2.390399	1.295767
H	-1.573427	-3.794094	0.740187
H	1.886373	2.601643	-0.573622
H	3.139934	2.135273	-1.724466
H	3.445671	2.039901	0.010723
H	-4.038863	-1.210815	-0.129941
H	-3.111037	-1.271738	1.371177
H	-3.792490	-2.751802	0.691317
H	4.966779	0.301909	-0.127241
H	5.123272	-1.405264	-0.502012
H	4.107005	-0.897606	0.835095
H	0.821746	-3.977505	0.134445
H	0.734685	-2.482113	-0.783463
H	-0.160615	-3.899903	-1.325843
H	-2.470246	2.362592	0.756268
H	-2.148916	2.562428	-0.968122
H	-2.343529	4.768646	0.155208
H	-1.049376	4.344429	1.274354
H	-0.700564	4.558366	-0.445435

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	1.847306
S1	P3	2.071104
S2	P3	2.092599
S2	C7	1.848247
P3	O4	1.606230
P3	O5	1.476635
O4	C14	1.436231
C6	C10	1.519142
C6	H16	1.092708
C6	C8	1.528285
C7	C11	1.520014
C7	C9	1.524330
C7	H17	1.094706
C8	H18	1.094436
C8	H19	1.091733
C8	C12	1.521660
C9	H21	1.094638
C9	H20	1.091594
C9	C13	1.518721
C10	H22	1.087070
C10	H23	1.092515
C10	H24	1.089286
C11	H26	1.087106
C11	H27	1.092177
C11	H25	1.089096
C12	H29	1.089672
C12	H30	1.091044
C12	H28	1.089730
C13	H31	1.089467
C13	H32	1.088765
C13	H33	1.091116
C14	C15	1.509618
C14	H35	1.092011
C14	H34	1.092503
C15	H37	1.088892
C15	H38	1.089650
C15	H36	1.089742

Total SCF energy

	Value	Units
Total Energy	-1683.30581441	Eh
Nuclear Repulsion	1594.66468860	Eh
Electronic Energy	-3277.97050300	Eh
One Electron Energy	-5486.61523347	Eh
Two Electron Energy	2208.64473046	Eh
Potential Energy	-3361.88159656	Eh
Kinetic Energy	1678.57578215	Eh
Virial Ratio	2.00281788
Dispersion correction	-0.018939124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.33732	-7.19463	0.14269
y	-3.21264	3.34692	0.13428
z	-6.75159	5.52526	-1.22633
μ [Debye]			3.15661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30581441	Eh
Final Single Point Energy	-1683.32475353
Nuclear Repulsion	1594.6646886	Eh
Dispersion correction	-0.018939124	Eh

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