Fenamiphos_CONF204_gas

Title:	Fenamiphos_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383725
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_CONF204_gas
S	-4.963068	-0.359766	-0.256181
P	1.985358	0.582053	0.274330
O	0.672960	1.428325	-0.188686
O	3.106017	1.576946	-0.281867
O	2.064757	0.248627	1.708027
N	1.986642	-0.718378	-0.730237
C	2.557057	-2.010290	-0.353446
C	4.042101	-2.099264	-0.683360
C	1.760314	-3.123711	-1.016776
C	-0.607413	0.950456	-0.166741
C	-2.379481	-0.409826	0.752893
C	-1.057458	0.023558	0.764472
C	3.536102	2.701422	0.496463
C	-1.472810	1.463432	-1.120383
C	-3.251964	0.104297	-0.213400
C	-2.789479	1.040204	-1.131138
C	-2.839645	-1.403371	1.777761
C	4.684642	2.334155	1.408374
C	-4.875043	-1.854271	-1.277694
H	2.434524	-2.096682	0.727045
H	1.917444	-0.551196	-1.723883
H	4.214251	-1.997482	-1.756958
H	4.603380	-1.313995	-0.177310
H	4.455046	-3.059692	-0.372165
H	1.849712	-3.082114	-2.105086
H	0.704018	-3.051565	-0.760460
H	2.124967	-4.100357	-0.698168
H	-0.386555	-0.348763	1.527887
H	3.839627	3.458451	-0.227032
H	2.705413	3.118841	1.071557
H	-1.117106	2.191231	-1.837463
H	-3.476069	1.442304	-1.864419
H	-3.136309	-2.346864	1.317079
H	-2.049658	-1.620859	2.494600
H	-3.707344	-1.036399	2.324302
H	5.043162	3.224474	1.926189
H	4.374374	1.608061	2.157430
H	5.518355	1.919329	0.841816
H	-5.892167	-2.226204	-1.391872
H	-4.274007	-2.630424	-0.807558
H	-4.472032	-1.631943	-2.263638

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	1.773432
S1	C19	1.812397
P2	O5	1.474098
P2	O4	1.598450
P2	N6	1.643252
P2	O3	1.628787
O3	C10	1.366819
O4	C13	1.433603
N6	H21	1.009985
N6	C7	1.461637
C7	C9	1.521352
C7	C8	1.523849
C7	H20	1.090843
C8	H24	1.090774
C8	H23	1.089848
C8	H22	1.092066
C9	H25	1.092768
C9	H27	1.090101
C9	H26	1.089341
C10	C12	1.388826
C10	C14	1.386178
C11	C17	1.499746
C11	C15	1.399740
C11	C12	1.391295
C12	H28	1.082375
C13	H29	1.090259
C13	C18	1.511824
C13	H30	1.093168
C14	H31	1.081860
C14	C16	1.383060
C15	C16	1.389985
C16	H32	1.082031
C17	H34	1.088687
C17	H35	1.089163
C17	H33	1.091062
C18	H38	1.090021
C18	H36	1.090567
C18	H37	1.088377
C19	H41	1.088087
C19	H39	1.088996
C19	H40	1.088433

Total SCF energy

	Value	Units
Total Energy	-1528.82941556	Eh
Nuclear Repulsion	1820.02816599	Eh
Electronic Energy	-3348.85758155	Eh
One Electron Energy	-5715.51493168	Eh
Two Electron Energy	2366.65735013	Eh
Potential Energy	-3052.58860808	Eh
Kinetic Energy	1523.75919252	Eh
Virial Ratio	2.00332744
Dispersion correction	-0.018980271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.35622	-11.63656	0.71966
y	-14.16823	13.63805	-0.53018
z	-1.66270	0.57648	-1.08622
μ [Debye]			3.57561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82941556	Eh
Final Single Point Energy	-1528.84839583
Nuclear Repulsion	1820.02816599	Eh
Dispersion correction	-0.018980271	Eh

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