Fenamiphos_CONF132_gas

Title:	Fenamiphos_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383735
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_CONF132_gas
S	-4.861854	0.610923	-0.356864
P	2.044522	0.273505	0.542476
O	0.794940	-0.746236	0.705332
O	1.816178	0.675888	-0.992548
O	2.130530	1.373093	1.519250
N	3.362101	-0.709412	0.565373
C	3.554563	-1.904684	-0.247169
C	3.174648	-3.171709	0.509905
C	4.992287	-1.956140	-0.746351
C	-0.503838	-0.357843	0.477689
C	-2.587512	-0.819408	-0.653154
C	-1.256218	-1.114553	-0.406085
C	2.448847	1.842622	-1.525073
C	-1.073941	0.719454	1.130252
C	-3.168214	0.277616	0.002274
C	-2.402881	1.031136	0.883095
C	-3.383912	-1.657846	-1.606380
C	1.584913	3.070101	-1.345052
C	-5.224401	2.054937	0.650828
H	2.898939	-1.807854	-1.115541
H	3.910370	-0.660253	1.411279
H	3.812390	-3.306871	1.386379
H	2.140412	-3.132044	0.847336
H	3.293442	-4.054144	-0.120093
H	5.152983	-2.824284	-1.386119
H	5.694188	-2.030696	0.087508
H	5.240590	-1.060950	-1.315282
H	-0.792602	-1.954282	-0.909159
H	3.433153	1.992008	-1.071370
H	2.608863	1.632953	-2.583167
H	-0.497435	1.310350	1.828771
H	-2.829126	1.877788	1.401982
H	-4.248105	-2.110354	-1.115178
H	-3.765640	-1.064292	-2.439947
H	-2.779553	-2.462803	-2.021204
H	0.601013	2.923469	-1.789616
H	1.457975	3.307002	-0.290423
H	2.052469	3.926146	-1.832951
H	-4.611701	2.911187	0.372481
H	-5.113234	1.849172	1.714419
H	-6.266464	2.302394	0.457567

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	1.797793
S1	C15	1.763091
P2	N6	1.643978
P2	O5	1.473288
P2	O4	1.603232
P2	O3	1.621064
O3	C10	1.374589
O4	C13	1.430077
N6	H21	1.009244
N6	C7	1.458061
C7	C9	1.522787
C7	H20	1.092378
C7	C8	1.524089
C8	H24	1.090734
C8	H22	1.092333
C8	H23	1.088612
C9	H27	1.089359
C9	H25	1.090321
C9	H26	1.092495
C10	C12	1.385548
C10	C14	1.382543
C11	C15	1.403660
C11	C12	1.385820
C11	C17	1.498623
C12	H28	1.083129
C13	H29	1.094084
C13	H30	1.090472
C13	C18	1.511785
C14	C16	1.387196
C14	H31	1.081409
C15	C16	1.389019
C16	H32	1.080624
C17	H35	1.088708
C17	H34	1.092180
C17	H33	1.092187
C18	H37	1.088337
C18	H38	1.090627
C18	H36	1.089586
C19	H39	1.089056
C19	H41	1.088338
C19	H40	1.089001

Total SCF energy

	Value	Units
Total Energy	-1528.83227993	Eh
Nuclear Repulsion	1825.46958345	Eh
Electronic Energy	-3354.30186338	Eh
One Electron Energy	-5726.50810273	Eh
Two Electron Energy	2372.20623936	Eh
Potential Energy	-3052.59750790	Eh
Kinetic Energy	1523.76522797	Eh
Virial Ratio	2.00332535
Dispersion correction	-0.018859866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.37110	-8.98551	0.38559
y	-3.35674	3.05791	-0.29883
z	-7.75332	7.02200	-0.73131
μ [Debye]			2.23447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83227993	Eh
Final Single Point Energy	-1528.8511398
Nuclear Repulsion	1825.46958345	Eh
Dispersion correction	-0.018859866	Eh

Report data

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