Fenamiphos_CONF135_octanol

Title:	Fenamiphos_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383657
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_CONF135_octanol
S	-4.539847	-1.340311	0.166757
P	1.905094	1.132490	0.163958
O	0.536357	1.600429	-0.584060
O	2.857476	2.018426	-0.761452
O	1.949468	1.416656	1.618655
N	2.161239	-0.443966	-0.196485
C	2.137868	-1.561012	0.749112
C	3.335420	-2.463202	0.492078
C	0.827773	-2.332167	0.672202
C	-0.633804	0.912597	-0.354415
C	-2.349737	-0.553562	-1.215661
C	-1.153173	0.131573	-1.375691
C	4.141723	2.467639	-0.294415
C	-1.297430	1.016416	0.853722
C	-3.025045	-0.453247	0.013151
C	-2.490201	0.329473	1.031474
C	-2.898440	-1.381272	-2.337321
C	5.121413	1.347549	-0.032020
C	-5.109279	-0.915240	1.818610
H	2.234886	-1.136215	1.748943
H	2.160546	-0.710235	-1.173779
H	3.351854	-3.293619	1.199173
H	3.301235	-2.887423	-0.514299
H	4.272667	-1.915191	0.596002
H	-0.023735	-1.695317	0.915488
H	0.830273	-3.166234	1.376101
H	0.670354	-2.743070	-0.327756
H	-0.621462	0.062391	-2.317700
H	4.512210	3.115637	-1.087824
H	4.009163	3.083332	0.598062
H	-0.908254	1.632923	1.653483
H	-2.992817	0.423987	1.983850
H	-2.242826	-1.346151	-3.206168
H	-3.009888	-2.430043	-2.051323
H	-3.883887	-1.030159	-2.653355
H	6.096898	1.784193	0.188538
H	4.837281	0.738476	0.826942
H	5.237021	0.698204	-0.900421
H	-5.283852	0.154309	1.929551
H	-4.425613	-1.262423	2.592352
H	-6.060346	-1.429981	1.950723

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	1.762130
S1	C19	1.798209
P2	O5	1.482856
P2	O4	1.596339
P2	N6	1.637297
P2	O3	1.628477
O3	C10	1.376636
O4	C13	1.438474
N6	H21	1.012918
N6	C7	1.463725
C7	C9	1.522151
C7	H20	1.090654
C7	C8	1.521231
C8	H23	1.092670
C8	H24	1.090664
C8	H22	1.090801
C9	H27	1.092492
C9	H26	1.091397
C9	H25	1.090794
C10	C14	1.382307
C10	C12	1.386632
C11	C15	1.405732
C11	C17	1.498099
C11	C12	1.388087
C12	H28	1.083921
C13	H29	1.089339
C13	C18	1.511041
C13	H30	1.092321
C14	C16	1.387872
C14	H31	1.082200
C15	C16	1.391291
C16	H32	1.081007
C17	H33	1.089017
C17	H35	1.092824
C17	H34	1.092765
C18	H38	1.090474
C18	H37	1.090650
C18	H36	1.091272
C19	H40	1.089317
C19	H41	1.089468
C19	H39	1.089366

Solvation input


CPCM Dielectric	-0.03040942Eh
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	-1528.85364970	Eh
Nuclear Repulsion	1845.67801516	Eh
Electronic Energy	-3374.53166486	Eh
One Electron Energy	-5767.62151369	Eh
Two Electron Energy	2393.08984883	Eh
Potential Energy	-3052.55101136	Eh
Kinetic Energy	1523.69736166	Eh
Virial Ratio	2.00338406
Dispersion correction	-0.020655903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.79533	-9.41917	0.37616
y	-14.17757	12.81074	-1.36684
z	1.95304	-2.57355	-0.62051
μ [Debye]			3.93344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8536497	Eh
Final Single Point Energy	-1528.8743056
CPCM Dielectric	-0.03040942	Eh
Nuclear Repulsion	1845.67801516	Eh
Dispersion correction	-0.020655903	Eh

Report data

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