Fenamiphos_CONF89_water

Title:	Fenamiphos_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383483
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_CONF89_water
S	-4.807330	-0.555271	0.195844
P	2.007106	0.419952	0.181546
O	0.821512	0.995300	-0.767851
O	3.255127	1.158696	-0.489009
O	1.824016	0.685972	1.630474
N	2.088430	-1.170160	-0.203058
C	2.734927	-2.163459	0.663184
C	4.253341	-2.096516	0.587676
C	2.216435	-3.540967	0.288393
C	-0.489908	0.640907	-0.500926
C	-2.409274	-0.714891	-1.046103
C	-1.085232	-0.355040	-1.258050
C	3.713399	2.448225	-0.031227
C	-1.200790	1.296091	0.486059
C	-3.134092	-0.056015	-0.038323
C	-2.524233	0.945098	0.711035
C	-3.037939	-1.791641	-1.875749
C	2.807371	3.580104	-0.450226
C	-5.353525	0.450310	1.584453
H	2.421589	-1.945982	1.685652
H	2.139669	-1.390380	-1.191527
H	4.600649	-2.273485	-0.432108
H	4.628883	-1.124402	0.909626
H	4.704074	-2.852843	1.231445
H	1.131233	-3.594323	0.375039
H	2.644754	-4.298816	0.944145
H	2.490185	-3.797014	-0.737666
H	-0.513061	-0.857127	-2.028999
H	3.837826	2.427692	1.052574
H	4.700984	2.565607	-0.473972
H	-0.743060	2.084351	1.069018
H	-3.066722	1.469159	1.485114
H	-3.907919	-1.422392	-2.423220
H	-2.331863	-2.185212	-2.604908
H	-3.379190	-2.627013	-1.260287
H	2.652336	3.591385	-1.528713
H	1.836615	3.540048	0.043818
H	3.276674	4.523843	-0.171105
H	-5.342866	1.513533	1.351199
H	-4.765004	0.260409	2.480546
H	-6.382466	0.154537	1.782639

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	1.761765
S1	C19	1.799377
P2	O5	1.484480
P2	O4	1.597793
P2	N6	1.637984
P2	O3	1.624196
O3	C10	1.384437
O4	C13	1.443074
N6	H21	1.013999
N6	C7	1.467984
C7	C8	1.521763
C7	H20	1.091292
C7	C9	1.518825
C8	H23	1.090729
C8	H24	1.090701
C8	H22	1.091742
C9	H27	1.092381
C9	H26	1.089864
C9	H25	1.089962
C10	C14	1.381578
C10	C12	1.385481
C11	C12	1.388345
C11	C15	1.405382
C11	C17	1.497639
C12	H28	1.083436
C13	H29	1.091113
C13	H30	1.088635
C13	C18	1.509171
C14	H31	1.081994
C14	C16	1.387556
C15	C16	1.391292
C16	H32	1.080802
C17	H34	1.088630
C17	H33	1.092215
C17	H35	1.092288
C18	H38	1.090320
C18	H36	1.089632
C18	H37	1.089978
C19	H41	1.088797
C19	H40	1.088762
C19	H39	1.088561

Solvation input


CPCM Dielectric	-0.03751230Eh
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	-1528.84505973	Eh
Nuclear Repulsion	1822.32711447	Eh
Electronic Energy	-3351.17217421	Eh
One Electron Energy	-5721.45940842	Eh
Two Electron Energy	2370.28723422	Eh
Potential Energy	-3052.56201093	Eh
Kinetic Energy	1523.71695120	Eh
Virial Ratio	2.00336553
Dispersion correction	-0.018645778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.40308	-8.10453	0.29855
y	-6.28418	5.93605	-0.34813
z	0.90501	-1.73070	-0.82569
μ [Debye]			2.40074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84505973	Eh
Final Single Point Energy	-1528.86370551
CPCM Dielectric	-0.0375123	Eh
Nuclear Repulsion	1822.32711447	Eh
Dispersion correction	-0.018645778	Eh

Report data

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