Quinalphos_CONF6_octanol

Title:	Quinalphos_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393259
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Quinalphos_CONF6_octanol
S	1.998548	0.705560	1.805999
P	1.974122	0.104693	-0.011798
O	0.860533	-1.034722	-0.393787
O	1.724033	1.147766	-1.178069
O	3.274629	-0.649106	-0.527421
N	-0.978255	0.266612	0.029716
N	-2.550772	-1.993545	-0.427970
C	-2.329934	0.338294	0.123709
C	-3.126102	-0.804977	-0.111211
C	-0.472816	-0.876944	-0.272215
C	2.073917	2.545535	-1.072097
C	4.100854	-1.480350	0.310358
C	-2.946490	1.558626	0.455126
C	-4.527189	-0.710169	-0.015476
C	-1.259340	-2.040460	-0.505973
C	-4.312408	1.625463	0.545656
C	-5.107784	0.487793	0.307586
C	0.872843	3.377365	-0.701686
C	3.456546	-2.805446	0.634716
H	2.883198	2.682620	-0.352171
H	2.456563	2.819862	-2.054386
H	5.014771	-1.623898	-0.263902
H	4.358445	-0.933718	1.219760
H	-2.326818	2.427874	0.634990
H	-5.123531	-1.594460	-0.200582
H	-0.783080	-2.982037	-0.756640
H	-4.789038	2.562675	0.801792
H	0.518415	3.147324	0.302494
H	1.152798	4.431432	-0.725089
H	0.052871	3.234839	-1.405881
H	2.588714	-2.694641	1.285540
H	3.154046	-3.338289	-0.266938
H	4.182019	-3.427008	1.161083
H	-6.184328	0.564857	0.383285

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	P2	1.914686
P2	O3	1.638372
P2	O4	1.584530
P2	O5	1.589150
O3	C10	1.348144
O4	C11	1.444786
O5	C12	1.440655
N6	C8	1.356838
N6	C10	1.286216
N7	C15	1.294636
N7	C9	1.357952
C8	C13	1.406836
C8	C9	1.412848
C9	C14	1.407551
C10	C15	1.423739
C11	H21	1.089296
C11	H20	1.091797
C11	C18	1.507224
C12	C19	1.508715
C12	H22	1.088864
C12	H23	1.091866
C13	C16	1.370545
C13	H24	1.082560
C14	H25	1.082524
C14	C17	1.369880
C15	H26	1.084539
C16	H27	1.082196
C16	C17	1.408401
C17	H34	1.081950
C18	H29	1.090862
C18	H30	1.090210
C18	H28	1.089457
C19	H33	1.090739
C19	H31	1.090405
C19	H32	1.090141

Solvation input


CPCM Dielectric	-0.02015474Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.24914974	Eh
Nuclear Repulsion	1783.30771494	Eh
Electronic Energy	-3324.55686468	Eh
One Electron Energy	-5660.45373981	Eh
Two Electron Energy	2335.89687513	Eh
Potential Energy	-3077.62106104	Eh
Kinetic Energy	1536.37191130	Eh
Virial Ratio	2.00317452
Dispersion correction	-0.015722679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35355	-4.08698	0.26657
y	4.24393	-3.93238	0.31155
z	-0.93937	0.37773	-0.56163
μ [Debye]			1.76753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24914974	Eh
Final Single Point Energy	-1541.26487242
CPCM Dielectric	-0.02015474	Eh
Nuclear Repulsion	1783.30771494	Eh
Dispersion correction	-0.015722679	Eh

Report data

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