Tebupirimfos_CONF391_water

Title:	Tebupirimfos_CONF391_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392813
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_CONF391_water
S	1.741787	-0.320449	2.354631
P	2.024564	-0.164341	0.466066
O	2.184411	1.338959	0.000535
O	0.849109	-0.802282	-0.473698
O	3.272184	-0.912921	-0.172248
N	-2.541423	-0.785050	0.777154
N	-2.411756	0.588375	-1.125030
C	-4.570777	0.302652	0.005699
C	-5.325709	-1.028930	-0.074935
C	-5.081042	1.227778	-1.095251
C	-4.834887	0.956067	1.366849
C	-3.085085	0.028575	-0.128197
C	2.438054	1.776393	-1.373088
C	-0.475864	-0.494354	-0.320050
C	-1.250499	-1.050227	0.684147
C	-1.114242	0.330371	-1.221608
C	1.567050	2.988437	-1.610786
C	3.911002	2.084816	-1.522365
C	3.774464	-2.171767	0.329158
C	2.870366	-3.333424	0.002542
H	-6.400071	-0.852837	0.002319
H	-5.042291	-1.706962	0.729200
H	-5.140563	-1.534856	-1.024647
H	-4.593098	2.202381	-1.075032
H	-4.940886	0.801908	-2.089033
H	-6.150940	1.393547	-0.957815
H	-4.533675	0.311437	2.192110
H	-5.900597	1.163195	1.478687
H	-4.301136	1.903258	1.465109
H	2.150813	0.979284	-2.063200
H	-0.822275	-1.730904	1.410921
H	-0.573009	0.776563	-2.049194
H	1.841521	3.808757	-0.945923
H	1.698358	3.331345	-2.636934
H	0.510652	2.763376	-1.467187
H	4.220357	2.868395	-0.829444
H	4.102910	2.438946	-2.535349
H	4.533812	1.206937	-1.356492
H	4.744770	-2.288067	-0.148967
H	3.936215	-2.086843	1.405128
H	3.369286	-4.255577	0.301653
H	1.923629	-3.285149	0.540755
H	2.665783	-3.396314	-1.065863

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	1.915988
P2	O3	1.581828
P2	O4	1.634570
P2	O5	1.588827
O3	C13	1.463736
O4	C14	1.368934
O5	C19	1.445125
N6	C15	1.321156
N6	C12	1.333122
N7	C16	1.326437
N7	C12	1.326810
C8	C12	1.516683
C8	C9	1.532819
C8	C11	1.532787
C8	C10	1.525883
C9	H23	1.091876
C9	H21	1.091435
C9	H22	1.089351
C10	H24	1.090114
C10	H25	1.090235
C10	H26	1.091352
C11	H27	1.089648
C11	H29	1.091657
C11	H28	1.091397
C13	H30	1.092769
C13	C18	1.512278
C13	C17	1.511357
C14	C15	1.384726
C14	C16	1.378588
C15	H31	1.083927
C16	H32	1.084859
C17	H35	1.089610
C17	H34	1.089866
C17	H33	1.091010
C18	H37	1.090125
C18	H36	1.090796
C18	H38	1.089072
C19	H40	1.091369
C19	C20	1.507819
C19	H39	1.087944
C20	H41	1.090300
C20	H43	1.089632
C20	H42	1.090098

Solvation input


CPCM Dielectric	-0.02590840Eh
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	-1584.18561989	Eh
Nuclear Repulsion	2010.69866136	Eh
Electronic Energy	-3594.88428126	Eh
One Electron Energy	-6170.26765488	Eh
Two Electron Energy	2575.38337363	Eh
Potential Energy	-3163.09194096	Eh
Kinetic Energy	1578.90632106	Eh
Virial Ratio	2.00334364
Dispersion correction	-0.021531058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.90413	15.15123	1.24710
y	4.65557	-5.01897	-0.36339
z	-10.83701	8.77522	-2.06179
μ [Debye]			6.19400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18561989	Eh
Final Single Point Energy	-1584.20715095
CPCM Dielectric	-0.0259084	Eh
Nuclear Repulsion	2010.69866136	Eh
Dispersion correction	-0.021531058	Eh

Report data

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