FENAMIPHOS_SULFONE_1

Title:	FENAMIPHOS_SULFONE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285619
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_1
S	4.460628	-0.019409	-0.556740
P	-2.427774	-0.348380	0.576183
O	-1.277510	-1.310599	0.172483
O	-3.742204	-1.105272	0.306122
O	-2.476985	-0.056551	2.105244
O	5.233105	-0.810012	0.350639
O	4.640925	-0.147126	-1.970976
N	-2.225648	1.031178	-0.190637
C	-3.042874	2.252079	0.023539
C	2.724738	-0.340509	-0.234401
C	2.212009	-0.518337	1.059170
C	0.081028	-0.949474	0.038245
C	-3.682842	2.675045	-1.288644
C	-2.187199	3.342150	0.647193
C	0.857234	-0.820721	1.170862
C	1.923587	-0.477337	-1.357851
C	0.579640	-0.791314	-1.235312
C	3.036466	-0.439325	2.312392
C	4.676783	1.686866	-0.149405
C	-4.105908	-1.644199	-1.011204
C	-5.585377	-1.910142	-1.014650
H	-3.829126	1.969275	0.727658
H	-1.428397	1.121526	-0.803343
H	-4.307127	3.554177	-1.134669
H	-2.921440	2.933546	-2.027196
H	-4.308028	1.882648	-1.700009
H	-1.753595	3.011783	1.590401
H	-2.790334	4.228751	0.838574
H	-1.377223	3.629725	-0.026428
H	0.418112	-0.980811	2.146899
H	2.373290	-0.362477	-2.334845
H	-0.047287	-0.941541	-2.104193
H	2.400359	-0.519569	3.191201
H	3.774965	-1.238677	2.333161
H	3.589243	0.496364	2.381302
H	5.727180	1.899803	-0.343872
H	4.045921	2.291113	-0.796340
H	4.453768	1.857785	0.900286
H	-3.820009	-0.906530	-1.762802
H	-3.518658	-2.550092	-1.151642
H	-5.866783	-2.328913	-1.980694
H	-5.854489	-2.627214	-0.240943
H	-6.150909	-0.992250	-0.861191
H	-2.970049	-0.676095	2.652272

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	C10	1.794525
S1	C19	1.767490
S1	O7	1.431392
S1	O6	1.430074
P2	N8	1.591241
P2	O5	1.557438
P2	O3	1.553044
P2	O4	1.540631
O3	C12	1.412111
O4	C20	1.469037
O5	H44	0.962386
N8	C9	1.484698
N8	H23	1.009545
C9	C13	1.519962
C9	C14	1.519664
C9	H22	1.092682
C10	C11	1.402797
C10	C16	1.386616
C11	C18	1.502178
C11	C15	1.392597
C12	C15	1.379092
C12	C17	1.376799
C13	H25	1.091794
C13	H26	1.089941
C13	H24	1.089180
C14	H29	1.092028
C14	H27	1.089402
C14	H28	1.089247
C15	H30	1.082176
C16	C17	1.385565
C16	H31	1.081639
C17	H32	1.081924
C18	H35	1.088956
C18	H34	1.088474
C18	H33	1.087831
C19	H36	1.089263
C19	H37	1.087026
C19	H38	1.086646
C20	C21	1.503185
C20	H39	1.091235
C20	H40	1.088682
C21	H41	1.089862
C21	H43	1.088991
C21	H42	1.088685

Total SCF energy

	Value	Units
Total Energy	-1679.64757077	Eh
Nuclear Repulsion	2179.53138374	Eh
Electronic Energy	-3859.17895451	Eh
One Electron Energy	-6614.70603253	Eh
Two Electron Energy	2755.52707802	Eh
Potential Energy	-3353.83227488	Eh
Kinetic Energy	1674.18470411	Eh
Virial Ratio	2.00326300
Dispersion correction	-0.022205044	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.84523	16.85418	-4.99105
y	14.85720	-13.71684	1.14036
z	-0.94457	1.70482	0.76025
μ [Debye]			13.15586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1679.64757077	Eh
Final Single Point Energy	-1679.66986734
Nuclear Repulsion	2179.53138374	Eh
Zero point vibrational energy	0.36421353	Eh
Dispersion correction	-0.022205044	Eh


Total enthalpy	-1679.28001239	Eh
Final Gibbs free energy	-1679.35727363	Eh

Report data

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