FENAMIPHOS_SULFONE_3

Title:	FENAMIPHOS_SULFONE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285617
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C13H23NO5PS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

44
FENAMIPHOS_SULFONE_3
S	-4.480923	-0.121407	-0.097595
P	2.460735	0.168490	0.478119
O	1.302887	-0.399304	-0.573245
O	2.357438	1.714594	0.225833
O	2.179541	-0.228640	1.848374
O	-5.024421	0.944267	0.663764
O	-4.995794	-0.163229	-1.573665
N	3.840391	-0.374440	-0.166051
C	4.538467	-1.580488	0.320940
C	-2.762717	-0.137113	-0.191310
C	-1.980955	0.331473	0.885959
C	-0.018963	-0.295257	-0.400141
C	6.038469	-1.363320	0.204009
C	4.072808	-2.828155	-0.417472
C	-0.607300	0.241258	0.746170
C	-2.179013	-0.700980	-1.336678
C	-0.816530	-0.773639	-1.445018
C	-2.530842	0.909238	2.161038
C	-5.072593	-1.685253	0.421765
C	2.723034	2.366231	-1.003095
C	2.249988	3.796395	-0.940671
H	4.271645	-1.667113	1.374531
H	4.084825	-0.091145	-1.101874
H	6.577620	-2.225625	0.595026
H	6.334435	-1.235161	-0.840536
H	6.349220	-0.480738	0.761377
H	2.998540	-2.974225	-0.300738
H	4.579150	-3.712273	-0.029880
H	4.295985	-2.755183	-1.484591
H	0.026831	0.566402	1.559006
H	-2.794294	-1.076293	-2.143066
H	-0.345185	-1.197774	-2.320103
H	-1.724551	1.036621	2.878193
H	-2.994684	1.878974	1.987262
H	-3.285515	0.269295	2.618361
H	-4.680353	-2.455866	-0.238039
H	-4.711229	-1.826836	1.439348
H	-6.160551	-1.646975	0.398089
H	3.809187	2.317066	-1.106383
H	2.262396	1.834660	-1.840838
H	2.534590	4.319076	-1.853728
H	1.166070	3.841333	-0.839683
H	2.700050	4.311164	-0.093293
H	-4.872449	0.686295	-2.022356

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C19	1.750835
S1	C10	1.720831
S1	O7	1.563849
S1	O6	1.417998
P2	O3	1.663841
P2	N8	1.616533
P2	O4	1.569954
P2	O5	1.454091
O3	C12	1.337190
O4	C20	1.438247
O7	H44	0.968622
N8	C9	1.476151
N8	H23	1.007854
C9	C14	1.522749
C9	C13	1.520145
C9	H22	1.090299
C10	C11	1.411111
C10	C16	1.403754
C11	C18	1.504000
C11	C15	1.383694
C12	C17	1.398832
C12	C15	1.395714
C13	H25	1.093204
C13	H24	1.089563
C13	H26	1.089117
C14	H29	1.092646
C14	H27	1.090420
C14	H28	1.090080
C15	H30	1.080992
C16	C17	1.368714
C16	H31	1.081523
C17	H32	1.080662
C18	H35	1.090047
C18	H34	1.088915
C18	H33	1.086574
C19	H37	1.089084
C19	H38	1.088889
C19	H36	1.087675
C20	C21	1.507660
C20	H40	1.093878
C20	H39	1.092160
C21	H41	1.089893
C21	H42	1.089539
C21	H43	1.088849

Total SCF energy

	Value	Units
Total Energy	-1679.62480246	Eh
Nuclear Repulsion	2167.46327098	Eh
Electronic Energy	-3847.08807344	Eh
One Electron Energy	-6591.91458269	Eh
Two Electron Energy	2744.82650925	Eh
Potential Energy	-3353.78692377	Eh
Kinetic Energy	1674.16212131	Eh
Virial Ratio	2.00326293
Dispersion correction	-0.021526880	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.03942	-21.75082	-3.71140
y	-2.44987	1.85377	-0.59610
z	-3.12092	1.00626	-2.11466
μ [Debye]			10.96266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1679.62480246	Eh
Final Single Point Energy	-1679.64629518
Nuclear Repulsion	2167.46327098	Eh
Zero point vibrational energy	0.36398054	Eh
Dispersion correction	-0.021526880	Eh


Total enthalpy	-1679.25668711	Eh
Final Gibbs free energy	-1679.33382319	Eh

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