Tebupirimfos_CONF54_water

Title:	Tebupirimfos_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392769
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_CONF54_water
S	1.715458	0.296892	1.874443
P	1.964465	-0.115467	0.019027
O	3.102534	0.665374	-0.761667
O	0.691315	0.172331	-0.947384
O	2.253056	-1.625588	-0.379694
N	-2.409352	-1.147861	0.402195
N	-2.822167	0.834993	-0.784492
C	-4.714094	-0.331576	0.189165
C	-5.207246	0.947724	0.873080
C	-5.045333	-1.529116	1.074379
C	-5.425595	-0.494332	-1.159678
C	-3.225075	-0.215133	-0.068612
C	3.500372	2.031701	-0.453206
C	-0.617508	0.014489	-0.595367
C	-1.112570	-1.043275	0.140526
C	-1.533207	0.953375	-1.039136
C	4.832950	2.242624	-1.132864
C	2.441052	3.008969	-0.914526
C	3.235639	-2.417364	0.329346
C	2.553327	-3.411744	1.232804
H	-6.277450	0.872960	1.073732
H	-5.046653	1.828193	0.251954
H	-4.701866	1.110754	1.827030
H	-4.740157	-2.472948	0.622710
H	-4.574399	-1.457868	2.055276
H	-6.124493	-1.573052	1.230892
H	-5.252945	0.360083	-1.813760
H	-6.502519	-0.583766	-1.006015
H	-5.089129	-1.392594	-1.681217
H	3.625285	2.104866	0.630225
H	-0.471566	-1.832678	0.518107
H	-1.206837	1.810712	-1.618888
H	4.743069	2.176904	-2.218037
H	5.209732	3.234792	-0.886425
H	5.571730	1.514417	-0.798113
H	2.246461	2.908973	-1.983042
H	2.786759	4.025913	-0.729183
H	1.501469	2.883636	-0.374893
H	3.822638	-2.916440	-0.439905
H	3.912793	-1.774616	0.895555
H	1.868880	-4.051945	0.676151
H	3.306315	-4.050135	1.695513
H	1.998970	-2.913469	2.027855

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	1.916928
P2	O4	1.624096
P2	O3	1.585685
P2	O5	1.588310
O3	C13	1.456116
O4	C14	1.364495
O5	C19	1.447452
N6	C15	1.327047
N6	C12	1.325536
N7	C12	1.333261
N7	C16	1.319195
C8	C12	1.515647
C8	C9	1.532171
C8	C11	1.533656
C8	C10	1.525590
C9	H22	1.089410
C9	H21	1.091415
C9	H23	1.091791
C10	H24	1.089934
C10	H26	1.091335
C10	H25	1.090419
C11	H29	1.091827
C11	H28	1.091502
C11	H27	1.089796
C13	H30	1.093060
C13	C18	1.513284
C13	C17	1.510691
C14	C16	1.384537
C14	C15	1.380395
C15	H31	1.084717
C16	H32	1.085199
C17	H35	1.090018
C17	H33	1.090870
C17	H34	1.089539
C18	H36	1.090684
C18	H37	1.089973
C18	H38	1.090747
C19	H40	1.091904
C19	H39	1.088757
C19	C20	1.506844
C20	H42	1.090245
C20	H43	1.089815
C20	H41	1.090040

Solvation input


CPCM Dielectric	-0.02233741Eh
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	-1584.18564120	Eh
Nuclear Repulsion	1992.60475193	Eh
Electronic Energy	-3576.79039313	Eh
One Electron Energy	-6134.40466035	Eh
Two Electron Energy	2557.61426722	Eh
Potential Energy	-3163.11318225	Eh
Kinetic Energy	1578.92754104	Eh
Virial Ratio	2.00333017
Dispersion correction	-0.020679524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.94263	12.66132	1.71869
y	0.82669	-0.72403	0.10266
z	-0.37762	-0.24026	-0.61788
μ [Debye]			4.64963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1856412	Eh
Final Single Point Energy	-1584.20632073
CPCM Dielectric	-0.02233741	Eh
Nuclear Repulsion	1992.60475193	Eh
Dispersion correction	-0.020679524	Eh

Report data

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