Tebupirimfos_CONF438_water

Title:	Tebupirimfos_CONF438_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392794
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_CONF438_water
S	3.476784	-0.529180	1.747421
P	1.910587	-0.232965	0.688419
O	1.731033	1.159425	-0.049048
O	0.576386	-0.222938	1.615369
O	1.601077	-1.278949	-0.472252
N	-2.480326	1.213168	0.314527
N	-2.630206	-1.130038	0.223237
C	-4.507620	0.175574	-0.593614
C	-5.513574	-0.450534	0.379554
C	-4.515879	-0.606835	-1.911558
C	-4.917630	1.618706	-0.873151
C	-3.122703	0.091264	0.016067
C	2.640156	1.619356	-1.090094
C	-0.674582	-0.109316	1.053497
C	-1.262517	1.117998	0.830787
C	-1.416242	-1.232091	0.734106
C	1.780683	2.221439	-2.177676
C	3.614606	2.606390	-0.487327
C	2.235875	-2.571211	-0.584362
C	3.436088	-2.497867	-1.492737
H	-6.520826	-0.390165	-0.036567
H	-5.519198	0.072334	1.337887
H	-5.294406	-1.501279	0.568514
H	-3.786762	-0.204738	-2.617773
H	-4.291346	-1.661935	-1.759516
H	-5.500284	-0.539642	-2.377865
H	-5.910174	1.628542	-1.326717
H	-4.235502	2.112152	-1.566230
H	-4.966662	2.219475	0.034874
H	3.188500	0.762645	-1.493750
H	-0.751866	2.041495	1.080063
H	-1.021842	-2.228641	0.903803
H	2.414304	2.578611	-2.989089
H	1.087192	1.488937	-2.590700
H	1.208469	3.070632	-1.800127
H	4.285916	2.974304	-1.263149
H	4.223550	2.143284	0.288827
H	3.092586	3.462926	-0.058496
H	2.511044	-2.941950	0.403865
H	1.472240	-3.233171	-0.989150
H	3.861256	-3.495704	-1.604377
H	3.165303	-2.136615	-2.484718
H	4.209427	-1.848828	-1.081622

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	1.913688
P2	O4	1.624632
P2	O5	1.592808
P2	O3	1.585827
O3	C13	1.456646
O4	C14	1.376056
O5	C19	1.444118
N6	C15	1.326137
N6	C12	1.326799
N7	C16	1.321026
N7	C12	1.333061
C8	C12	1.515524
C8	C11	1.526067
C8	C10	1.532713
C8	C9	1.533301
C9	H23	1.089865
C9	H21	1.091493
C9	H22	1.091707
C10	H24	1.091803
C10	H25	1.089389
C10	H26	1.091334
C11	H29	1.089879
C11	H27	1.091312
C11	H28	1.090480
C13	H30	1.094337
C13	C18	1.512322
C13	C17	1.511302
C14	C15	1.378973
C14	C16	1.383002
C15	H31	1.084320
C16	H32	1.085108
C17	H33	1.089697
C17	H35	1.091376
C17	H34	1.089990
C18	H37	1.089814
C18	H38	1.090896
C18	H36	1.089916
C19	H39	1.090760
C19	C20	1.506996
C19	H40	1.088661
C20	H43	1.090101
C20	H41	1.090371
C20	H42	1.089887

Solvation input


CPCM Dielectric	-0.02377490Eh
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	-1584.18524122	Eh
Nuclear Repulsion	2013.15648164	Eh
Electronic Energy	-3597.34172286	Eh
One Electron Energy	-6175.10958828	Eh
Two Electron Energy	2577.76786542	Eh
Potential Energy	-3163.10814153	Eh
Kinetic Energy	1578.92290031	Eh
Virial Ratio	2.00333287
Dispersion correction	-0.021320848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.15232	14.52330	0.37098
y	4.33890	-4.66898	-0.33009
z	-21.15805	19.27405	-1.88401
μ [Debye]			4.95230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18524122	Eh
Final Single Point Energy	-1584.20656207
CPCM Dielectric	-0.0237749	Eh
Nuclear Repulsion	2013.15648164	Eh
Dispersion correction	-0.021320848	Eh

Report data

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