Fenamiphos_CONF9_gas

Title:	Fenamiphos_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383668
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_CONF9_gas
S	-4.622815	-0.874387	-0.011523
P	2.182124	0.587792	0.724978
O	0.980658	1.001569	-0.293827
O	3.414350	1.104552	-0.154164
O	2.093682	1.130957	2.091780
N	2.214599	-1.049923	0.653486
C	2.222222	-1.874414	-0.548300
C	1.159957	-2.959081	-0.435322
C	3.607281	-2.449075	-0.818465
C	-0.308979	0.561603	-0.138798
C	-2.334213	-0.150194	-1.256424
C	-1.017736	0.281925	-1.298853
C	3.963118	2.411885	0.044634
C	-0.918828	0.409029	1.094183
C	-2.950107	-0.316831	-0.006202
C	-2.231972	-0.035718	1.148668
C	-3.081449	-0.431599	-2.524879
C	3.077858	3.516906	-0.490743
C	-5.045684	-0.922862	1.735254
H	1.954812	-1.224789	-1.384699
H	2.417606	-1.520148	1.522056
H	1.124096	-3.565577	-1.340874
H	1.374817	-3.630325	0.399454
H	0.174644	-2.522000	-0.275730
H	4.345537	-1.653352	-0.909795
H	3.615814	-3.030742	-1.741033
H	3.920778	-3.112342	-0.009203
H	-0.529195	0.411230	-2.257264
H	4.169071	2.567666	1.105757
H	4.917527	2.400349	-0.481612
H	-0.393276	0.644053	2.009654
H	-2.685571	-0.149901	2.122948
H	-3.972318	0.194618	-2.609013
H	-2.460232	-0.243094	-3.398838
H	-3.417033	-1.469952	-2.571821
H	3.604090	4.469231	-0.414354
H	2.825568	3.353832	-1.537883
H	2.152310	3.606684	0.076616
H	-4.431033	-1.633110	2.286550
H	-6.080099	-1.257791	1.783904
H	-4.982637	0.060559	2.199022

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	1.797887
S1	C15	1.763193
P2	O4	1.599473
P2	O5	1.473431
P2	N6	1.639596
P2	O3	1.628710
O3	C10	1.371411
O4	C13	1.431708
N6	H21	1.008334
N6	C7	1.457441
C7	C8	1.522391
C7	C9	1.523684
C7	H20	1.092284
C8	H22	1.090481
C8	H23	1.092513
C8	H24	1.089656
C9	H25	1.089283
C9	H26	1.090661
C9	H27	1.092295
C10	C14	1.383993
C10	C12	1.387906
C11	C17	1.498842
C11	C15	1.403620
C11	C12	1.386232
C12	H28	1.083487
C13	H29	1.092093
C13	H30	1.089938
C13	C18	1.513732
C14	H31	1.081447
C14	C16	1.387485
C15	C16	1.388693
C16	H32	1.080746
C17	H34	1.088691
C17	H35	1.092244
C17	H33	1.092188
C18	H36	1.090724
C18	H37	1.089379
C18	H38	1.089310
C19	H39	1.089117
C19	H40	1.088374
C19	H41	1.089115

Total SCF energy

	Value	Units
Total Energy	-1528.83157354	Eh
Nuclear Repulsion	1842.83994510	Eh
Electronic Energy	-3371.67151864	Eh
One Electron Energy	-5761.15140646	Eh
Two Electron Energy	2389.47988782	Eh
Potential Energy	-3052.58774052	Eh
Kinetic Energy	1523.75616698	Eh
Virial Ratio	2.00333085
Dispersion correction	-0.019826885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.44995	-4.35803	0.09191
y	-7.07461	6.41166	-0.66294
z	-6.36753	5.88419	-0.48334
μ [Debye]			2.09843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83157354	Eh
Final Single Point Energy	-1528.85140043
Nuclear Repulsion	1842.8399451	Eh
Dispersion correction	-0.019826885	Eh

Report data

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