Tebupirimfos_CONF88_water

Title:	Tebupirimfos_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392750
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_CONF88_water
S	3.463800	-0.720770	1.512849
P	2.029715	0.048007	0.504227
O	2.107972	1.594632	0.157365
O	0.638092	0.006578	1.340372
O	1.687418	-0.599857	-0.910655
N	-2.323914	0.709112	-0.647545
N	-2.773335	-0.996200	0.900394
C	-4.580251	-0.243818	-0.538056
C	-4.964390	-1.699780	-0.817161
C	-4.817686	0.582031	-1.799047
C	-5.457948	0.305372	0.594211
C	-3.136523	-0.172386	-0.082832
C	3.348677	2.280651	-0.172212
C	-0.621743	-0.030307	0.805828
C	-1.074012	0.788438	-0.208544
C	-1.529850	-0.930829	1.335579
C	3.925414	1.770621	-1.474712
C	3.004724	3.750865	-0.222374
C	1.891456	-1.998319	-1.208046
C	0.861404	-2.889078	-0.560453
H	-4.343159	-2.132288	-1.603881
H	-6.002628	-1.751321	-1.149278
H	-4.868881	-2.324867	0.069476
H	-4.208972	0.234572	-2.634865
H	-5.864177	0.495141	-2.095739
H	-4.606316	1.639908	-1.647339
H	-5.350107	-0.279077	1.508273
H	-6.508973	0.274234	0.301453
H	-5.207298	1.342509	0.824955
H	4.052861	2.093027	0.642540
H	-0.437563	1.529240	-0.677774
H	-1.237577	-1.603128	2.135365
H	4.808629	2.357112	-1.727501
H	4.240455	0.728772	-1.407976
H	3.210103	1.869854	-2.292001
H	3.910400	4.327806	-0.406110
H	2.576698	4.093985	0.719385
H	2.299422	3.966248	-1.026390
H	1.832012	-2.059357	-2.292779
H	2.901920	-2.282448	-0.909305
H	1.031429	-3.914085	-0.891357
H	0.935571	-2.881607	0.527781
H	-0.152300	-2.610375	-0.847337

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	1.914402
P2	O4	1.624029
P2	O5	1.593357
P2	O3	1.586974
O3	C13	1.455538
O4	C14	1.369044
O5	C19	1.444219
N6	C15	1.327128
N6	C12	1.325244
N7	C16	1.319058
N7	C12	1.333157
C8	C12	1.515481
C8	C9	1.531433
C8	C11	1.534272
C8	C10	1.525942
C9	H23	1.089028
C9	H22	1.091282
C9	H21	1.091751
C10	H26	1.089402
C10	H25	1.091201
C10	H24	1.090803
C11	H29	1.091660
C11	H28	1.091481
C11	H27	1.090284
C13	C18	1.510745
C13	H30	1.093114
C13	C17	1.513031
C14	C15	1.379798
C14	C16	1.384281
C15	H31	1.083527
C16	H32	1.084927
C17	H34	1.090483
C17	H33	1.089928
C17	H35	1.090632
C18	H37	1.089884
C18	H36	1.089435
C18	H38	1.091001
C19	C20	1.507924
C19	H39	1.088074
C19	H40	1.091335
C20	H43	1.089759
C20	H42	1.090784
C20	H41	1.090434

Solvation input


CPCM Dielectric	-0.02234308Eh
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	-1584.18449852	Eh
Nuclear Repulsion	2015.46365854	Eh
Electronic Energy	-3599.64815705	Eh
One Electron Energy	-6179.67973160	Eh
Two Electron Energy	2580.03157455	Eh
Potential Energy	-3163.11289287	Eh
Kinetic Energy	1578.92839435	Eh
Virial Ratio	2.00332891
Dispersion correction	-0.021906779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.70871	18.10869	0.39997
y	2.15172	-1.99124	0.16048
z	-15.08436	13.69387	-1.39049
μ [Debye]			3.70020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18449852	Eh
Final Single Point Energy	-1584.2064053
CPCM Dielectric	-0.02234308	Eh
Nuclear Repulsion	2015.46365854	Eh
Dispersion correction	-0.021906779	Eh

Report data

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