Fenamiphos_CONF130_water

Title:	Fenamiphos_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383563
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_CONF130_water
S	-4.545621	-1.352424	0.071926
P	1.943550	1.104972	0.231537
O	0.529198	1.664257	-0.350997
O	2.852344	2.024742	-0.704549
O	2.120401	1.297374	1.693076
N	2.109687	-0.449263	-0.244139
C	2.115170	-1.620628	0.636016
C	3.430587	-2.372059	0.498963
C	0.922987	-2.518123	0.341571
C	-0.635659	0.939317	-0.186969
C	-2.525368	-0.127421	-1.246507
C	-1.324828	0.563528	-1.329621
C	4.149139	2.474886	-0.264268
C	-1.129322	0.621456	1.065122
C	-3.024555	-0.462774	0.024069
C	-2.321697	-0.083728	1.162759
C	-3.264868	-0.503148	-2.493367
C	5.148091	1.356171	-0.093385
C	-4.870051	-1.545930	1.831220
H	2.030166	-1.255727	1.659819
H	2.046288	-0.653864	-1.233976
H	4.276837	-1.730871	0.748499
H	3.453326	-3.235570	1.164999
H	3.569397	-2.735057	-0.521747
H	0.930496	-3.390979	0.995430
H	0.949135	-2.876511	-0.689981
H	-0.019787	-1.991298	0.494592
H	-0.926094	0.823564	-2.302999
H	4.478176	3.164639	-1.039320
H	4.040273	3.044358	0.660242
H	-0.609547	0.919576	1.966031
H	-2.689512	-0.326112	2.149931
H	-3.374442	-1.585704	-2.588148
H	-4.271137	-0.078243	-2.505821
H	-2.744021	-0.144486	-3.379419
H	5.244160	0.759002	-0.999880
H	6.123867	1.791491	0.123949
H	4.893229	0.695735	0.735981
H	-5.815030	-2.082308	1.905291
H	-4.982080	-0.585848	2.332484
H	-4.101321	-2.136656	2.326191

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	C19	1.799393
S1	C15	1.762784
P2	O5	1.484719
P2	O4	1.596290
P2	N6	1.633865
P2	O3	1.628661
O3	C10	1.381787
O4	C13	1.441580
N6	C7	1.465196
N6	H21	1.012748
C7	C9	1.521018
C7	H20	1.090207
C7	C8	1.521103
C8	H24	1.092193
C8	H23	1.090767
C8	H22	1.090655
C9	H26	1.092348
C9	H25	1.090626
C9	H27	1.090772
C10	C14	1.382921
C10	C12	1.386299
C11	C12	1.387665
C11	C17	1.497562
C11	C15	1.405707
C12	H28	1.083546
C13	C18	1.509513
C13	H29	1.088453
C13	H30	1.091269
C14	C16	1.388732
C14	H31	1.081979
C15	C16	1.390791
C16	H32	1.080993
C17	H35	1.088581
C17	H33	1.092208
C17	H34	1.092372
C18	H38	1.090403
C18	H37	1.090356
C18	H36	1.089758
C19	H41	1.088531
C19	H40	1.088840
C19	H39	1.089116

Solvation input


CPCM Dielectric	-0.03629853Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.84295915	Eh
Nuclear Repulsion	1841.16164357	Eh
Electronic Energy	-3370.00460273	Eh
One Electron Energy	-5758.64572251	Eh
Two Electron Energy	2388.64111978	Eh
Potential Energy	-3052.54237236	Eh
Kinetic Energy	1523.69941320	Eh
Virial Ratio	2.00337570
Dispersion correction	-0.020380648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.91484	-9.63978	0.27507
y	-14.37956	12.79531	-1.58425
z	0.52917	-1.34036	-0.81119
μ [Debye]			4.57774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84295915	Eh
Final Single Point Energy	-1528.8633398
CPCM Dielectric	-0.03629853	Eh
Nuclear Repulsion	1841.16164357	Eh
Dispersion correction	-0.020380648	Eh

Report data

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