Fenamiphos_CONF349_gas

Title:	Fenamiphos_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383709
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_CONF349_gas
S	-4.876452	-0.572545	0.213971
P	1.980704	0.260720	0.219291
O	0.747231	1.195871	-0.280917
O	3.169374	1.319185	0.038171
O	1.825971	-0.330586	1.558655
N	2.185664	-0.832082	-0.995215
C	2.771566	-2.151752	-0.767368
C	4.295094	-2.112891	-0.776942
C	2.220524	-3.125005	-1.798547
C	-0.550332	0.749198	-0.178024
C	-2.505825	0.304113	1.164607
C	-1.182835	0.703800	1.055109
C	3.267895	2.443903	0.917998
C	-1.234078	0.387444	-1.322118
C	-3.200773	-0.066686	0.002550
C	-2.558383	-0.014695	-1.228350
C	-3.175195	0.265576	2.505257
C	4.726900	2.755415	1.151978
C	-5.365926	-1.090906	-1.436364
H	2.436007	-2.470542	0.220506
H	2.320524	-0.465528	-1.926842
H	4.713450	-3.101813	-0.584849
H	4.674604	-1.774234	-1.743601
H	4.674760	-1.435644	-0.012052
H	1.132048	-3.153188	-1.763528
H	2.595069	-4.132373	-1.616487
H	2.522554	-2.844247	-2.810830
H	-0.634889	0.981825	1.945700
H	2.755980	3.292625	0.458340
H	2.773372	2.232605	1.869837
H	-0.743059	0.426326	-2.285342
H	-3.076672	-0.289291	-2.136169
H	-3.531321	-0.738651	2.744600
H	-2.491229	0.572023	3.294433
H	-4.042889	0.928315	2.539877
H	4.818970	3.637054	1.786531
H	5.230181	1.927371	1.649970
H	5.244948	2.961193	0.215633
H	-6.387856	-1.454397	-1.345544
H	-4.744910	-1.905113	-1.807358
H	-5.360368	-0.266164	-2.147651

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	1.763092
S1	C19	1.797745
P2	O5	1.472237
P2	O4	1.601902
P2	N6	1.646587
P2	O3	1.626706
O3	C10	1.376144
O4	C13	1.431360
N6	H21	1.010187
N6	C7	1.461754
C7	C8	1.524054
C7	H20	1.090927
C7	C9	1.521249
C8	H24	1.089893
C8	H22	1.090820
C8	H23	1.092312
C9	H27	1.093053
C9	H26	1.090055
C9	H25	1.089404
C10	C12	1.386628
C10	C14	1.381060
C11	C17	1.498961
C11	C12	1.386377
C11	C15	1.403859
C12	H28	1.081987
C13	C18	1.510126
C13	H30	1.093251
C13	H29	1.092553
C14	H31	1.081856
C14	C16	1.387189
C15	C16	1.389418
C16	H32	1.080815
C17	H34	1.088356
C17	H35	1.092389
C17	H33	1.092054
C18	H36	1.090148
C18	H37	1.089470
C18	H38	1.089707
C19	H39	1.088446
C19	H40	1.089142
C19	H41	1.089109

Total SCF energy

	Value	Units
Total Energy	-1528.83098947	Eh
Nuclear Repulsion	1806.09749436	Eh
Electronic Energy	-3334.92848383	Eh
One Electron Energy	-5687.88520453	Eh
Two Electron Energy	2352.95672069	Eh
Potential Energy	-3052.59072651	Eh
Kinetic Energy	1523.75973704	Eh
Virial Ratio	2.00332812
Dispersion correction	-0.017892765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.60831	-11.37676	0.23154
y	-6.46134	6.51182	0.05048
z	-3.99972	2.79775	-1.20198
μ [Debye]			3.11400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83098947	Eh
Final Single Point Energy	-1528.84888224
Nuclear Repulsion	1806.09749436	Eh
Dispersion correction	-0.017892765	Eh

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