Cadusafos_CONF967_octanol

Title:	Cadusafos_CONF967_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386962
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_CONF967_octanol
S	1.548267	0.875941	-0.580688
S	-0.661404	-1.575060	-0.465712
P	-0.357466	0.396695	0.090546
O	-1.302875	1.179127	-0.937725
O	-0.600879	0.655667	1.535290
C	2.553751	0.575678	0.946589
C	-2.148262	-2.004371	0.559656
C	3.802524	1.448466	0.851112
C	-3.114917	-2.807123	-0.302237
C	2.843748	-0.900612	1.129354
C	-1.700753	-2.749875	1.801795
C	4.755339	1.117976	-0.287145
C	-3.741569	-2.018908	-1.439855
C	-1.258476	2.605103	-1.154510
C	-1.449014	3.436273	0.091054
H	1.951431	0.939878	1.778683
H	-2.630375	-1.067956	0.846493
H	4.326990	1.338682	1.804843
H	3.500068	2.496310	0.789249
H	-2.617132	-3.702998	-0.685337
H	-3.904257	-3.165897	0.365459
H	1.929848	-1.468864	1.301678
H	3.487215	-1.042113	2.000534
H	3.346231	-1.332544	0.264300
H	-1.017800	-2.149845	2.401945
H	-1.199995	-3.685432	1.548715
H	-2.567453	-2.990279	2.421515
H	5.140391	0.100068	-0.219197
H	5.613656	1.790211	-0.265388
H	4.287146	1.231417	-1.267237
H	-4.479497	-2.624060	-1.967477
H	-2.999436	-1.694367	-2.169821
H	-4.251369	-1.128083	-1.068123
H	-2.063335	2.793854	-1.863509
H	-0.319061	2.861044	-1.649245
H	-1.547998	4.480455	-0.208569
H	-2.355410	3.158096	0.628801
H	-0.602241	3.372673	0.773578

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	1.853033
S1	P3	2.076548
S2	P3	2.071140
S2	C7	1.856457
P3	O5	1.487818
P3	O4	1.601043
O4	C14	1.443044
C6	H16	1.089868
C6	C10	1.515564
C6	C8	1.526535
C7	H17	1.091596
C7	C11	1.516229
C7	C9	1.523710
C8	H18	1.093947
C8	H19	1.092375
C8	C12	1.520759
C9	H21	1.094347
C9	H20	1.094142
C9	C13	1.519260
C10	H23	1.092258
C10	H22	1.089871
C10	H24	1.089666
C11	H26	1.090906
C11	H27	1.092253
C11	H25	1.089330
C12	H29	1.090450
C12	H30	1.092087
C12	H28	1.090421
C13	H31	1.090473
C13	H33	1.091627
C13	H32	1.090385
C14	H34	1.089084
C14	C15	1.509496
C14	H35	1.092140
C15	H36	1.090820
C15	H37	1.090004
C15	H38	1.089453

Solvation input


CPCM Dielectric	-0.01971532Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.32497211	Eh
Nuclear Repulsion	1564.74770842	Eh
Electronic Energy	-3248.07268052	Eh
One Electron Energy	-5427.77398559	Eh
Two Electron Energy	2179.70130506	Eh
Potential Energy	-3361.85408374	Eh
Kinetic Energy	1678.52911163	Eh
Virial Ratio	2.00285718
Dispersion correction	-0.017232260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.65343	-1.44574	0.20770
y	-1.86849	2.08533	0.21684
z	4.35136	-4.59416	-0.24279
μ [Debye]			0.98150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32497211	Eh
Final Single Point Energy	-1683.34220437
CPCM Dielectric	-0.01971532	Eh
Nuclear Repulsion	1564.74770842	Eh
Dispersion correction	-0.017232260	Eh

Report data

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