Fenamiphos_CONF650_octanol

Title:	Fenamiphos_CONF650_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383589
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_CONF650_octanol
S	-4.619062	-1.089407	-0.230046
P	2.004285	0.773513	0.670212
O	0.709790	1.480081	-0.025402
O	3.106987	1.843170	0.254363
O	1.927855	0.635975	2.139715
N	2.255144	-0.637845	-0.123220
C	2.287721	-1.957462	0.514523
C	3.380828	-2.802189	-0.121056
C	0.930388	-2.642207	0.444071
C	-0.517168	0.852729	-0.019701
C	-2.298332	-0.178921	-1.286166
C	-1.041307	0.408513	-1.224587
C	3.535802	2.084104	-1.093549
C	-1.237206	0.701328	1.151980
C	-3.029289	-0.336833	-0.096408
C	-2.489358	0.104253	1.107116
C	-2.859712	-0.625959	-2.601016
C	4.551794	3.197517	-1.067489
C	-5.225368	-1.100189	1.465593
H	2.544244	-1.800331	1.562792
H	2.167335	-0.651273	-1.131787
H	3.430738	-3.782463	0.354275
H	3.191381	-2.961283	-1.185263
H	4.358074	-2.329499	-0.016923
H	0.164269	-2.053750	0.951078
H	0.966765	-3.622613	0.921968
H	0.615257	-2.788378	-0.591604
H	-0.468490	0.536317	-2.135786
H	3.974828	1.172140	-1.507136
H	2.680878	2.360131	-1.716028
H	-0.844523	1.055909	2.095672
H	-3.035326	-0.003282	2.033931
H	-2.162458	-0.429971	-3.413982
H	-3.080941	-1.695999	-2.604944
H	-3.792800	-0.107225	-2.835028
H	4.122483	4.118527	-0.671660
H	5.420793	2.931160	-0.465064
H	4.896549	3.398160	-2.082083
H	-5.333463	-0.094676	1.869740
H	-4.597962	-1.700738	2.122568
H	-6.213295	-1.557795	1.427388

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	1.763974
S1	C19	1.800809
P2	O3	1.630593
P2	O5	1.477903
P2	O4	1.591555
P2	N6	1.638413
O3	C10	1.378053
O4	C13	1.434851
N6	H21	1.012471
N6	C7	1.466004
C7	H20	1.090579
C7	C9	1.521904
C7	C8	1.520660
C8	H22	1.090581
C8	H23	1.092583
C8	H24	1.090545
C9	H26	1.091286
C9	H25	1.090998
C9	H27	1.092381
C10	C12	1.387011
C10	C14	1.383551
C11	C12	1.388878
C11	C15	1.405261
C11	C17	1.497939
C12	H28	1.083853
C13	C18	1.507517
C13	H29	1.093378
C13	H30	1.092962
C14	C16	1.387947
C14	H31	1.081888
C15	C16	1.390882
C16	H32	1.081032
C17	H33	1.088801
C17	H34	1.092677
C17	H35	1.092932
C18	H36	1.090526
C18	H37	1.090422
C18	H38	1.090190
C19	H40	1.088997
C19	H41	1.089432
C19	H39	1.089071

Solvation input


CPCM Dielectric	-0.03466330Eh
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	-1528.85485829	Eh
Nuclear Repulsion	1829.94728610	Eh
Electronic Energy	-3358.80214439	Eh
One Electron Energy	-5735.81615277	Eh
Two Electron Energy	2377.01400837	Eh
Potential Energy	-3052.54047116	Eh
Kinetic Energy	1523.68561286	Eh
Virial Ratio	2.00339259
Dispersion correction	-0.019497832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.99301	-7.14518	-0.15218
y	-10.36983	9.32197	-1.04785
z	-7.69759	5.50523	-2.19236
μ [Debye]			6.18844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85485829	Eh
Final Single Point Energy	-1528.87435613
CPCM Dielectric	-0.0346633	Eh
Nuclear Repulsion	1829.9472861	Eh
Dispersion correction	-0.019497832	Eh

Report data

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