Fenamiphos_CONF77_gas

Title:	Fenamiphos_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383670
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_CONF77_gas
S	-4.560709	-1.102497	-0.047280
P	2.107304	0.627452	1.013075
O	0.907925	1.149080	0.036375
O	3.336237	1.275357	0.218653
O	1.966057	0.981185	2.435388
N	2.222464	-0.981240	0.731823
C	2.291646	-1.646392	-0.562037
C	1.230410	-2.734955	-0.648792
C	3.690133	-2.188432	-0.828468
C	-0.359605	0.629606	0.101456
C	-2.254835	-0.215976	-1.142964
C	-0.972288	0.307917	-1.101590
C	3.499071	2.694117	0.146719
C	-1.033593	0.431157	1.293293
C	-2.936474	-0.426320	0.065985
C	-2.315559	-0.099375	1.264516
C	-2.894209	-0.554254	-2.455689
C	4.866740	2.989043	-0.421434
C	-5.117445	-1.131593	1.662350
H	2.067663	-0.893422	-1.321250
H	2.340123	-1.560418	1.548346
H	1.240535	-3.210287	-1.630171
H	1.409963	-3.516422	0.093487
H	0.235441	-2.325696	-0.476938
H	3.748005	-2.654214	-1.813014
H	3.961863	-2.945975	-0.090164
H	4.429767	-1.390176	-0.782843
H	-0.432466	0.472580	-2.026589
H	2.720377	3.121354	-0.490638
H	3.393956	3.132607	1.142427
H	-0.576286	0.689405	2.238692
H	-2.821511	-0.249357	2.207680
H	-2.232358	-0.321981	-3.288234
H	-3.147258	-1.614946	-2.517128
H	-3.821917	0.003007	-2.601965
H	5.006698	4.067120	-0.500921
H	5.655124	2.593290	0.217658
H	4.983324	2.561863	-1.417150
H	-5.137234	-0.134776	2.100498
H	-4.515851	-1.796564	2.280274
H	-6.135621	-1.515382	1.639939

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	1.763004
S1	C19	1.798231
P2	O4	1.600364
P2	O5	1.472431
P2	N6	1.637148
P2	O3	1.632345
O3	C10	1.371394
O4	C13	1.429884
N6	C7	1.456464
N6	H21	1.007969
C7	C8	1.522734
C7	C9	1.523338
C7	H20	1.092491
C8	H22	1.090481
C8	H23	1.092661
C8	H24	1.089491
C9	H27	1.089198
C9	H25	1.090703
C9	H26	1.092154
C10	C14	1.383516
C10	C12	1.387870
C11	C12	1.386038
C11	C15	1.403721
C11	C17	1.498826
C12	H28	1.083580
C13	H30	1.093049
C13	H29	1.093215
C13	C18	1.510065
C14	H31	1.081481
C14	C16	1.387706
C15	C16	1.388850
C16	H32	1.080759
C17	H33	1.088636
C17	H34	1.092189
C17	H35	1.092052
C18	H38	1.089736
C18	H36	1.090026
C18	H37	1.089316
C19	H40	1.089005
C19	H41	1.088338
C19	H39	1.089041

Total SCF energy

	Value	Units
Total Energy	-1528.83237477	Eh
Nuclear Repulsion	1833.65021386	Eh
Electronic Energy	-3362.48258863	Eh
One Electron Energy	-5742.67751435	Eh
Two Electron Energy	2380.19492572	Eh
Potential Energy	-3052.58670935	Eh
Kinetic Energy	1523.75433458	Eh
Virial Ratio	2.00333258
Dispersion correction	-0.019611050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.72456	-7.71774	0.00682
y	-7.11271	6.57416	-0.53856
z	-9.01118	8.24919	-0.76198
μ [Debye]			2.37180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83237477	Eh
Final Single Point Energy	-1528.85198582
Nuclear Repulsion	1833.65021386	Eh
Dispersion correction	-0.019611050	Eh

Report data

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