Tebupirimfos_CONF197_water

Title:	Tebupirimfos_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392875
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_CONF197_water
S	1.832014	0.901678	1.942878
P	1.794933	0.574147	0.052364
O	2.871985	1.298815	-0.854941
O	0.506788	1.156539	-0.756692
O	1.833673	-0.953126	-0.397013
N	-2.484957	-0.805639	-1.228345
N	-2.720875	0.481831	0.724197
C	-4.522206	-1.027224	0.119650
C	-4.392442	-1.895534	1.378107
C	-5.000634	-1.896862	-1.039795
C	-5.550344	0.080532	0.368812
C	-3.164997	-0.412699	-0.157776
C	4.228435	1.578941	-0.408826
C	-0.737015	0.618660	-0.538726
C	-1.272761	-0.302345	-1.414453
C	-1.519418	0.998911	0.536919
C	5.030867	0.299635	-0.311298
C	4.803622	2.555403	-1.408433
C	1.806124	-2.077140	0.509902
C	0.396763	-2.510937	0.822238
H	-5.346342	-2.377092	1.600430
H	-4.106913	-1.304453	2.248419
H	-3.646223	-2.681405	1.244405
H	-4.332566	-2.736151	-1.230569
H	-5.983382	-2.306780	-0.801423
H	-5.098107	-1.327222	-1.964768
H	-5.646886	0.736941	-0.498160
H	-5.289724	0.694409	1.229756
H	-6.529716	-0.361207	0.560550
H	4.164235	2.053281	0.574008
H	-0.720745	-0.630045	-2.288879
H	-1.173078	1.739022	1.249736
H	5.047108	-0.231204	-1.263891
H	6.059297	0.541573	-0.043138
H	4.647720	-0.372693	0.457871
H	4.885481	2.108211	-2.400177
H	5.802985	2.849532	-1.089385
H	4.197840	3.458616	-1.480751
H	2.353687	-2.865586	-0.003151
H	2.351531	-1.826816	1.420673
H	-0.147400	-2.790064	-0.079711
H	0.435157	-3.385503	1.472500
H	-0.162942	-1.733644	1.344205

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	1.919035
P2	O4	1.628825
P2	O3	1.583789
P2	O5	1.592483
O3	C13	1.455145
O4	C14	1.372541
O5	C19	1.444528
N6	C12	1.327770
N6	C15	1.325655
N7	C16	1.321342
N7	C12	1.332406
C8	C9	1.534443
C8	C10	1.526262
C8	C12	1.515461
C8	C11	1.531755
C9	H22	1.090113
C9	H21	1.091444
C9	H23	1.091931
C10	H24	1.089548
C10	H26	1.090672
C10	H25	1.091168
C11	H27	1.091711
C11	H28	1.089033
C11	H29	1.091360
C13	H30	1.093198
C13	C18	1.511136
C13	C17	1.513285
C14	C16	1.383386
C14	C15	1.379192
C15	H31	1.084772
C16	H32	1.084354
C17	H34	1.090006
C17	H35	1.091076
C17	H33	1.090636
C18	H37	1.089509
C18	H36	1.090980
C18	H38	1.089952
C19	H40	1.090704
C19	C20	1.507326
C19	H39	1.088437
C20	H43	1.090827
C20	H42	1.090496
C20	H41	1.089742

Solvation input


CPCM Dielectric	-0.02189140Eh
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	-1584.18570318	Eh
Nuclear Repulsion	2021.28920248	Eh
Electronic Energy	-3605.47490566	Eh
One Electron Energy	-6191.61237899	Eh
Two Electron Energy	2586.13747334	Eh
Potential Energy	-3163.11024270	Eh
Kinetic Energy	1578.92453952	Eh
Virial Ratio	2.00333212
Dispersion correction	-0.022370125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.18608	10.62831	1.44223
y	-12.83060	11.90339	-0.92721
z	-0.31138	-0.05888	-0.37025
μ [Debye]			4.45855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18570318	Eh
Final Single Point Energy	-1584.20807331
CPCM Dielectric	-0.0218914	Eh
Nuclear Repulsion	2021.28920248	Eh
Dispersion correction	-0.022370125	Eh

Report data

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