Fenamiphos_CONF111_octanol

Title:	Fenamiphos_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383666
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF111_octanol
S	-4.637936	-1.059276	0.386913
P	2.232268	0.564603	0.699485
O	0.931903	0.823869	-0.247369
O	3.347359	1.120437	-0.298063
O	2.170953	1.214038	2.028562
N	2.396535	-1.058708	0.755804
C	2.497375	-1.965362	-0.390516
C	1.662147	-3.207639	-0.122551
C	3.947045	-2.316105	-0.692928
C	-0.336930	0.366531	-0.032697
C	-2.511164	0.013066	-1.042186
C	-1.188893	0.430340	-1.127919
C	3.754792	2.502173	-0.332154
C	-0.790842	-0.124599	1.182549
C	-2.975284	-0.476869	0.187449
C	-2.109682	-0.544093	1.272705
C	-3.393833	0.106390	-2.248672
C	2.725818	3.415047	-0.953831
C	-5.527012	0.503438	0.604174
H	2.075631	-1.449549	-1.256179
H	2.769061	-1.423446	1.623653
H	1.703659	-3.891111	-0.971534
H	2.031264	-3.745750	0.753682
H	0.617071	-2.950832	0.053168
H	4.536716	-1.424585	-0.907529
H	4.013412	-2.976050	-1.559065
H	4.408247	-2.831447	0.152741
H	-0.808078	0.811716	-2.068079
H	4.010790	2.832754	0.676263
H	4.670762	2.504993	-0.921565
H	-0.158310	-0.179257	2.057650
H	-2.471653	-0.926820	2.218270
H	-2.810836	0.314785	-3.144839
H	-3.952052	-0.815093	-2.411026
H	-4.127694	0.908205	-2.145620
H	2.433204	3.075420	-1.947580
H	1.831624	3.514639	-0.338758
H	3.161459	4.409825	-1.058547
H	-5.169033	1.039334	1.481629
H	-6.579226	0.260608	0.751622
H	-5.443595	1.143279	-0.272748

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	C15	1.772962
S1	C19	1.811003
P2	O5	1.480531
P2	O4	1.596083
P2	N6	1.632573
P2	O3	1.629325
O3	C10	1.365716
O4	C13	1.440957
N6	C7	1.465005
N6	H21	1.012409
C7	C8	1.520744
C7	C9	1.521847
C7	H20	1.092384
C8	H23	1.092518
C8	H22	1.090701
C8	H24	1.090418
C9	H25	1.090217
C9	H26	1.090929
C9	H27	1.092447
C10	C12	1.389037
C10	C14	1.387108
C11	C15	1.402657
C11	C17	1.497806
C11	C12	1.389197
C12	H28	1.083683
C13	H29	1.091661
C13	H30	1.089226
C13	C18	1.509506
C14	H31	1.081150
C14	C16	1.386882
C15	C16	1.389808
C16	H32	1.082403
C17	H34	1.089540
C17	H35	1.091824
C17	H33	1.089233
C18	H37	1.089870
C18	H38	1.091023
C18	H36	1.090186
C19	H40	1.089891
C19	H41	1.088736
C19	H39	1.088697

Solvation input


CPCM Dielectric	-0.02750877Eh
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	-1528.85217118	Eh
Nuclear Repulsion	1829.17564330	Eh
Electronic Energy	-3358.02781448	Eh
One Electron Energy	-5734.42013214	Eh
Two Electron Energy	2376.39231766	Eh
Potential Energy	-3052.55169371	Eh
Kinetic Energy	1523.69952253	Eh
Virial Ratio	2.00338167
Dispersion correction	-0.019826060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.72634	-3.24100	0.48534
y	-2.23933	2.06771	-0.17162
z	-10.23000	8.77063	-1.45936
μ [Debye]			3.93342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85217118	Eh
Final Single Point Energy	-1528.87199723
CPCM Dielectric	-0.02750877	Eh
Nuclear Repulsion	1829.1756433	Eh
Dispersion correction	-0.019826060	Eh

Report data

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