Tebupirimfos_CONF121_water

Title:	Tebupirimfos_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392909
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_CONF121_water
S	1.895801	0.209478	1.897915
P	1.772785	0.651417	0.031496
O	2.777506	1.700053	-0.599364
O	0.430522	1.468197	-0.402382
O	1.771019	-0.584339	-0.972656
N	-2.575337	-0.353756	-1.222591
N	-2.642555	0.232249	1.053419
C	-4.505974	-1.032237	0.081188
C	-5.492092	-0.304264	-0.840114
C	-5.049244	-1.006546	1.506623
C	-4.360623	-2.489903	-0.368954
C	-3.158406	-0.345766	-0.023806
C	4.229110	1.703414	-0.437228
C	-0.787166	0.845243	-0.264745
C	-1.394845	0.226453	-1.342738
C	-1.464024	0.829850	0.936765
C	4.602527	2.477685	0.807709
C	4.835339	0.315990	-0.484804
C	1.856366	-1.970438	-0.569762
C	0.492434	-2.572969	-0.352545
H	-6.475062	-0.775205	-0.782546
H	-5.171166	-0.330558	-1.881227
H	-5.607725	0.741592	-0.548292
H	-4.393684	-1.525281	2.206606
H	-5.197808	0.008639	1.874276
H	-6.017724	-1.509054	1.529970
H	-5.325282	-2.996206	-0.301216
H	-3.656378	-3.033119	0.264614
H	-4.016082	-2.567087	-1.399699
H	4.562161	2.256918	-1.315394
H	-0.920972	0.213764	-2.318617
H	-1.057685	1.314851	1.816636
H	4.314078	1.950672	1.716698
H	5.683530	2.619995	0.828262
H	4.138966	3.464437	0.812421
H	4.559681	-0.221550	-1.391852
H	4.568415	-0.288262	0.383667
H	5.920880	0.418120	-0.486116
H	2.380232	-2.468676	-1.383591
H	2.470250	-2.054895	0.327705
H	-0.121445	-2.514521	-1.250808
H	0.612419	-3.627532	-0.100669
H	-0.039146	-2.092563	0.469940

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	1.921968
P2	O3	1.583378
P2	O4	1.630046
P2	O5	1.592299
O3	C13	1.460635
O4	C14	1.374693
O5	C19	1.445987
N6	C12	1.333086
N6	C15	1.320848
N7	C12	1.326883
N7	C16	1.326526
C8	C12	1.515983
C8	C10	1.525669
C8	C11	1.532496
C8	C9	1.533353
C9	H22	1.089771
C9	H23	1.091946
C9	H21	1.091480
C10	H24	1.090331
C10	H26	1.091335
C10	H25	1.089881
C11	H29	1.089542
C11	H27	1.091558
C11	H28	1.091995
C13	C18	1.514834
C13	H30	1.090167
C13	C17	1.512879
C14	C16	1.379130
C14	C15	1.383562
C15	H31	1.084922
C16	H32	1.083748
C17	H34	1.090524
C17	H35	1.090225
C17	H33	1.089590
C18	H38	1.090336
C18	H36	1.089804
C18	H37	1.091151
C19	H39	1.088574
C19	C20	1.506830
C19	H40	1.090612
C20	H41	1.089560
C20	H42	1.090844
C20	H43	1.090802

Solvation input


CPCM Dielectric	-0.02222529Eh
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	-1584.18162018	Eh
Nuclear Repulsion	2034.71805560	Eh
Electronic Energy	-3618.89967577	Eh
One Electron Energy	-6218.62847579	Eh
Two Electron Energy	2599.72880002	Eh
Potential Energy	-3163.09616704	Eh
Kinetic Energy	1578.91454686	Eh
Virial Ratio	2.00333588
Dispersion correction	-0.022957010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.25014	10.84849	1.59835
y	-13.63916	12.89226	-0.74690
z	-1.68003	0.63714	-1.04289
μ [Debye]			5.20927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18162018	Eh
Final Single Point Energy	-1584.20457719
CPCM Dielectric	-0.02222529	Eh
Nuclear Repulsion	2034.7180556	Eh
Dispersion correction	-0.022957010	Eh

Report data

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