Tebupirimfos_CONF23_water

Title:	Tebupirimfos_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392856
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_CONF23_water
S	1.750613	0.010238	1.893229
P	1.961213	-0.182091	-0.003276
O	2.154960	1.129477	-0.873181
O	0.697285	-0.840703	-0.786078
O	3.137010	-1.115498	-0.518630
N	-2.828307	-1.344681	-0.365198
N	-2.373812	0.928122	-0.001438
C	-4.674667	0.177251	0.180966
C	-4.826955	0.590576	1.649877
C	-5.544005	-1.048627	-0.084343
C	-5.142082	1.322979	-0.723202
C	-3.209073	-0.104984	-0.083407
C	3.120412	2.156915	-0.498476
C	-0.609734	-0.548636	-0.514829
C	-1.538729	-1.567454	-0.570739
C	-1.088083	0.718197	-0.221241
C	3.938429	2.469132	-1.729960
C	2.360368	3.348369	0.036253
C	3.611713	-2.261342	0.222146
C	2.628766	-3.404822	0.215967
H	-5.874463	0.802022	1.871592
H	-4.251053	1.487097	1.879936
H	-4.498886	-0.203827	2.323065
H	-5.477254	-1.381057	-1.120837
H	-5.280219	-1.890065	0.555633
H	-6.587643	-0.798809	0.113676
H	-6.199398	1.527332	-0.546358
H	-5.025543	1.070178	-1.778805
H	-4.591049	2.243348	-0.534448
H	3.777245	1.763021	0.282299
H	-1.232808	-2.583361	-0.796875
H	-0.437349	1.584000	-0.170557
H	3.312570	2.859456	-2.533623
H	4.684663	3.225414	-1.487912
H	4.463720	1.585718	-2.092975
H	1.678234	3.749754	-0.714285
H	3.062304	4.136159	0.309469
H	1.788611	3.087699	0.926750
H	4.538974	-2.541286	-0.273642
H	3.852978	-1.953402	1.240862
H	2.352403	-3.692714	-0.797971
H	3.095271	-4.267044	0.692995
H	1.722136	-3.172769	0.775708

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	1.917831
P2	O4	1.626057
P2	O3	1.585712
P2	O5	1.587242
O3	C13	1.458811
O4	C14	1.366447
O5	C19	1.444663
N6	C15	1.324721
N6	C12	1.327116
N7	C16	1.321167
N7	C12	1.331048
C8	C9	1.533535
C8	C11	1.532543
C8	C10	1.526078
C8	C12	1.515756
C9	H22	1.090110
C9	H21	1.091394
C9	H23	1.091736
C10	H26	1.091238
C10	H25	1.089573
C10	H24	1.090544
C11	H28	1.091690
C11	H27	1.091307
C11	H29	1.089194
C13	H30	1.093705
C13	C18	1.511014
C13	C17	1.511021
C14	C15	1.379909
C14	C16	1.385596
C15	H31	1.084801
C16	H32	1.084269
C17	H34	1.089686
C17	H35	1.090014
C17	H33	1.090838
C18	H37	1.089942
C18	H38	1.089881
C18	H36	1.090745
C19	H40	1.091246
C19	C20	1.507902
C19	H39	1.088112
C20	H41	1.089646
C20	H42	1.090234
C20	H43	1.090475

Solvation input


CPCM Dielectric	-0.02204092Eh
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	-1584.18569339	Eh
Nuclear Repulsion	2000.41592476	Eh
Electronic Energy	-3584.60161815	Eh
One Electron Energy	-6150.04373999	Eh
Two Electron Energy	2565.44212183	Eh
Potential Energy	-3163.11800688	Eh
Kinetic Energy	1578.93231348	Eh
Virial Ratio	2.00332717
Dispersion correction	-0.020881843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.97406	13.72656	1.75250
y	6.08120	-6.13718	-0.05598
z	-1.40727	0.80680	-0.60047
μ [Debye]			4.71087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18569339	Eh
Final Single Point Energy	-1584.20657524
CPCM Dielectric	-0.02204092	Eh
Nuclear Repulsion	2000.41592476	Eh
Dispersion correction	-0.020881843	Eh

Report data

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