Tebupirimfos_CONF448_water

Title:	Tebupirimfos_CONF448_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392786
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF448_water
S	1.541101	-0.490072	1.966889
P	2.133194	-0.347867	0.148145
O	2.850774	0.996473	-0.295344
O	0.939409	-0.544799	-0.953900
O	3.226149	-1.357687	-0.393245
N	-2.323557	0.987711	-0.860578
N	-2.430103	-1.095355	0.220773
C	-4.453409	0.241023	0.097136
C	-5.006740	1.491197	-0.581390
C	-4.606864	0.386033	1.616446
C	-5.246840	-0.977534	-0.385578
C	-2.983180	0.038103	-0.209717
C	2.248054	2.296197	-0.019532
C	-0.385031	-0.343609	-0.675655
C	-1.030515	0.801581	-1.089959
C	-1.144397	-1.289268	-0.009451
C	3.043183	2.963021	1.078398
C	2.245521	3.070523	-1.316682
C	3.321624	-2.728888	0.049053
C	2.309304	-3.619328	-0.626470
H	-6.067551	1.590160	-0.345203
H	-4.915539	1.442025	-1.667139
H	-4.508630	2.400106	-0.244455
H	-4.052899	1.249016	1.990640
H	-5.657517	0.527456	1.875430
H	-4.250598	-0.498035	2.145433
H	-5.145738	-1.115123	-1.463949
H	-6.307097	-0.841040	-0.167056
H	-4.923632	-1.895585	0.103080
H	1.217013	2.156271	0.319467
H	-0.497588	1.581418	-1.624427
H	-0.706123	-2.220373	0.332484
H	2.620119	3.944494	1.291084
H	3.013112	2.379900	1.998473
H	4.084734	3.100442	0.784401
H	1.782172	4.043744	-1.157936
H	1.678659	2.551643	-2.089948
H	3.260431	3.236278	-1.680656
H	4.336084	-3.028314	-0.204853
H	3.221551	-2.767476	1.135327
H	1.290520	-3.405481	-0.303456
H	2.360291	-3.531090	-1.711524
H	2.525524	-4.655323	-0.365942

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	P2	1.917974
P2	O4	1.636584
P2	O3	1.587090
P2	O5	1.583474
O3	C13	1.458981
O4	C14	1.368225
O5	C19	1.443930
N6	C15	1.326355
N6	C12	1.326830
N7	C16	1.320472
N7	C12	1.332645
C8	C10	1.533910
C8	C9	1.526273
C8	C12	1.515556
C8	C11	1.532131
C9	H21	1.091283
C9	H22	1.090682
C9	H23	1.089841
C10	H25	1.091304
C10	H24	1.091622
C10	H26	1.090105
C11	H27	1.091804
C11	H28	1.091113
C11	H29	1.089067
C13	H30	1.094324
C13	C18	1.510690
C13	C17	1.510740
C14	C16	1.383740
C14	C15	1.378317
C15	H31	1.085271
C16	H32	1.084417
C17	H35	1.090939
C17	H33	1.089728
C17	H34	1.089712
C18	H38	1.090869
C18	H36	1.089519
C18	H37	1.090188
C19	H39	1.087774
C19	H40	1.091556
C19	C20	1.507981
C20	H42	1.089829
C20	H41	1.089949
C20	H43	1.089914

Solvation input


CPCM Dielectric	-0.02549821Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18481604	Eh
Nuclear Repulsion	2020.17952705	Eh
Electronic Energy	-3604.36434309	Eh
One Electron Energy	-6189.14786351	Eh
Two Electron Energy	2584.78352042	Eh
Potential Energy	-3163.11532895	Eh
Kinetic Energy	1578.93051291	Eh
Virial Ratio	2.00332776
Dispersion correction	-0.021722147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.87280	17.44736	0.57456
y	6.70479	-6.62951	0.07528
z	-1.62211	0.89452	-0.72759
μ [Debye]			2.36424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18481604	Eh
Final Single Point Energy	-1584.20653819
CPCM Dielectric	-0.02549821	Eh
Nuclear Repulsion	2020.17952705	Eh
Dispersion correction	-0.021722147	Eh

Report data

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