Cadusafos_CONF1076_octanol

Title:	Cadusafos_CONF1076_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387049
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_CONF1076_octanol
S	1.604324	-0.298707	-0.841389
S	-1.592605	-0.838150	-0.894591
P	-0.127420	0.143352	0.209994
O	-0.362010	1.687301	-0.144591
O	-0.149133	-0.195196	1.657703
C	2.924633	0.822882	-0.179317
C	-1.799153	-2.412349	0.056517
C	2.916864	0.950680	1.339610
C	-3.143824	-3.012785	-0.342997
C	2.913774	2.148758	-0.917890
C	-0.646335	-3.360889	-0.207014
C	4.190199	1.597012	1.869049
C	-4.353355	-2.195896	0.079298
C	-1.414412	2.445840	0.490194
C	-0.994486	3.891817	0.537032
H	3.818508	0.263157	-0.470918
H	-1.828915	-2.138315	1.111947
H	2.805547	-0.038847	1.786378
H	2.055167	1.541952	1.657929
H	-3.163474	-3.198665	-1.420983
H	-3.193288	-3.997157	0.131609
H	2.908342	2.003563	-1.997700
H	3.809874	2.721932	-0.674488
H	2.047343	2.753009	-0.651554
H	-0.573423	-3.615427	-1.265068
H	-0.797170	-4.286181	0.353304
H	0.309304	-2.941763	0.107584
H	5.078640	1.049819	1.547976
H	4.184768	1.602192	2.959662
H	4.297903	2.631572	1.542288
H	-4.398566	-1.230447	-0.425669
H	-4.344397	-2.007188	1.154413
H	-5.276019	-2.728722	-0.153445
H	-1.601730	2.066969	1.496675
H	-2.328595	2.320779	-0.093166
H	-0.107073	4.030093	1.155312
H	-0.792366	4.284998	-0.459744
H	-1.800382	4.484385	0.971380

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	2.073586
S1	C6	1.854594
S2	C7	1.850776
S2	P3	2.080918
P3	O4	1.601419
P3	O5	1.486926
O4	C14	1.444259
C6	H16	1.094228
C6	C8	1.524314
C6	C10	1.517747
C7	H17	1.090831
C7	C11	1.515970
C7	C9	1.525869
C8	H19	1.092452
C8	H18	1.091401
C8	C12	1.522968
C9	H20	1.094071
C9	C13	1.519410
C9	H21	1.093931
C10	H23	1.091223
C10	H24	1.089384
C10	H22	1.089542
C11	H25	1.090681
C11	H26	1.092187
C11	H27	1.089901
C12	H30	1.090269
C12	H29	1.090639
C12	H28	1.091712
C13	H33	1.090588
C13	H31	1.090471
C13	H32	1.091587
C14	H34	1.091620
C14	C15	1.506447
C14	H35	1.091641
C15	H38	1.090534
C15	H37	1.090416
C15	H36	1.090363

Solvation input


CPCM Dielectric	-0.02026645Eh
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	-1683.32577387	Eh
Nuclear Repulsion	1559.39328573	Eh
Electronic Energy	-3242.71905960	Eh
One Electron Energy	-5416.98857772	Eh
Two Electron Energy	2174.26951812	Eh
Potential Energy	-3361.84380026	Eh
Kinetic Energy	1678.51802639	Eh
Virial Ratio	2.00286428
Dispersion correction	-0.017475180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.41444	-1.43974	-0.02530
y	4.54363	-3.99886	0.54477
z	6.49317	-6.74861	-0.25544
μ [Debye]			1.53070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32577387	Eh
Final Single Point Energy	-1683.34324905
CPCM Dielectric	-0.02026645	Eh
Nuclear Repulsion	1559.39328573	Eh
Dispersion correction	-0.017475180	Eh

Report data

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