Tebupirimfos_CONF141_water

Title:	Tebupirimfos_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392898
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_CONF141_water
S	1.647547	-0.813878	1.748973
P	1.811871	-0.381699	-0.112136
O	2.073720	1.132487	-0.509018
O	0.493178	-0.673747	-1.015813
O	2.901445	-1.163839	-0.958534
N	-2.441764	0.942039	0.395287
N	-3.067602	-0.978397	-0.799789
C	-4.818555	0.364928	0.213805
C	-5.527549	0.620298	-1.122011
C	-5.010374	1.579103	1.117825
C	-5.433795	-0.863079	0.893243
C	-3.353686	0.100494	-0.069860
C	3.175186	1.883060	0.084369
C	-0.788406	-0.382092	-0.641834
C	-1.166041	0.712199	0.111803
C	-1.801101	-1.221804	-1.076093
C	3.907952	2.562625	-1.049344
C	2.602850	2.850661	1.095139
C	3.483667	-2.422330	-0.549434
C	4.800342	-2.196034	0.148412
H	-5.103383	1.483999	-1.637735
H	-6.585996	0.823091	-0.949883
H	-5.457571	-0.238941	-1.788897
H	-4.531808	1.447420	2.088898
H	-4.618407	2.492778	0.671192
H	-6.076259	1.731396	1.295175
H	-6.486523	-0.677733	1.112503
H	-4.933474	-1.088716	1.836839
H	-5.378040	-1.748795	0.261770
H	3.855331	1.188421	0.587580
H	-0.448520	1.433188	0.487286
H	-1.572784	-2.100580	-1.670493
H	3.253476	3.250723	-1.586450
H	4.743897	3.136273	-0.650185
H	4.308441	1.835940	-1.756501
H	1.901359	3.541607	0.625302
H	3.408397	3.436168	1.538068
H	2.089882	2.324465	1.900195
H	2.788052	-2.970028	0.087704
H	3.615292	-2.990777	-1.468376
H	4.668819	-1.656829	1.086348
H	5.252613	-3.161435	0.377392
H	5.496041	-1.641806	-0.481707

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	1.917683
P2	O4	1.625077
P2	O3	1.587085
P2	O5	1.585971
O3	C13	1.459005
O4	C14	1.366521
O5	C19	1.445733
N6	C15	1.326898
N6	C12	1.325202
N7	C12	1.333659
N7	C16	1.318945
C8	C9	1.533718
C8	C10	1.525866
C8	C12	1.515332
C8	C11	1.532370
C9	H21	1.091727
C9	H22	1.091358
C9	H23	1.089920
C10	H25	1.089918
C10	H26	1.091218
C10	H24	1.090573
C11	H29	1.089201
C11	H27	1.091176
C11	H28	1.091607
C13	H30	1.094688
C13	C17	1.511311
C13	C18	1.511779
C14	C16	1.385369
C14	C15	1.381322
C15	H31	1.084273
C16	H32	1.085213
C17	H34	1.089589
C17	H35	1.090199
C17	H33	1.091009
C18	H37	1.089913
C18	H36	1.090982
C18	H38	1.090015
C19	H39	1.090779
C19	H40	1.088536
C19	C20	1.507260
C20	H42	1.090404
C20	H41	1.089846
C20	H43	1.090053

Solvation input


CPCM Dielectric	-0.02223371Eh
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	-1584.18494366	Eh
Nuclear Repulsion	1987.94554672	Eh
Electronic Energy	-3572.13049038	Eh
One Electron Energy	-6125.08129990	Eh
Two Electron Energy	2552.95080952	Eh
Potential Energy	-3163.10540312	Eh
Kinetic Energy	1578.92045946	Eh
Virial Ratio	2.00333423
Dispersion correction	-0.020587946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.68666	8.67889	1.99224
y	9.37897	-9.29811	0.08086
z	1.91713	-2.53886	-0.62173
μ [Debye]			5.30871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18494366	Eh
Final Single Point Energy	-1584.2055316
CPCM Dielectric	-0.02223371	Eh
Nuclear Repulsion	1987.94554672	Eh
Dispersion correction	-0.020587946	Eh

Report data

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