Tebupirimfos_CONF158_water

Title:	Tebupirimfos_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392892
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_CONF158_water
S	1.810284	-0.405993	2.346124
P	2.083966	-0.175103	0.466322
O	2.325181	1.331191	0.045895
O	0.857915	-0.689127	-0.482736
O	3.276897	-0.960536	-0.228493
N	-2.279047	0.887452	0.458939
N	-2.689110	-1.051999	-0.793198
C	-4.586826	0.298737	-0.016067
C	-4.992947	0.203240	1.459507
C	-5.411835	-0.698942	-0.823630
C	-4.873957	1.713001	-0.532270
C	-3.100153	0.021803	-0.129507
C	2.502086	1.761902	-1.343994
C	-0.464891	-0.411782	-0.305019
C	-0.975427	0.683639	0.374356
C	-1.385689	-1.269854	-0.875807
C	1.461549	2.820674	-1.623663
C	3.920678	2.258008	-1.498267
C	3.746032	-2.245564	0.238940
C	2.778339	-3.364635	-0.053625
H	-4.461532	0.929996	2.074080
H	-4.794269	-0.791460	1.863039
H	-6.061945	0.397032	1.565570
H	-5.273606	-1.724149	-0.480566
H	-6.471020	-0.457395	-0.719705
H	-5.170686	-0.665095	-1.886603
H	-4.569863	1.826841	-1.574776
H	-4.358882	2.472945	0.054112
H	-5.944252	1.919047	-0.475365
H	2.339815	0.912735	-2.011692
H	-0.339052	1.419598	0.852118
H	-1.056357	-2.148656	-1.420264
H	0.450250	2.430897	-1.504238
H	1.585137	3.683024	-0.967211
H	1.564164	3.164427	-2.652990
H	4.644333	1.472563	-1.280899
H	4.117938	3.107278	-0.842937
H	4.081035	2.582149	-2.526565
H	4.687743	-2.397573	-0.284089
H	3.959612	-2.178092	1.306936
H	3.247394	-4.309229	0.222885
H	1.857761	-3.275924	0.523751
H	2.526382	-3.414034	-1.112560

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	1.913601
P2	O3	1.582361
P2	O4	1.633442
P2	O5	1.588319
O3	C13	1.465810
O4	C14	1.363202
O5	C19	1.445641
N6	C15	1.322165
N6	C12	1.330350
N7	C16	1.324081
N7	C12	1.327589
C8	C9	1.533419
C8	C11	1.532662
C8	C12	1.516495
C8	C10	1.525831
C9	H21	1.090081
C9	H23	1.091587
C9	H22	1.091668
C10	H25	1.091338
C10	H26	1.090509
C10	H24	1.089885
C11	H29	1.091432
C11	H28	1.089340
C11	H27	1.091903
C13	H30	1.092354
C13	C18	1.510736
C13	C17	1.510606
C14	C16	1.382011
C14	C15	1.386414
C15	H31	1.083912
C16	H32	1.084982
C17	H33	1.090373
C17	H35	1.090050
C17	H34	1.090803
C18	H38	1.090036
C18	H37	1.090701
C18	H36	1.089885
C19	H40	1.091231
C19	C20	1.508093
C19	H39	1.087881
C20	H41	1.090288
C20	H43	1.089617
C20	H42	1.090274

Solvation input


CPCM Dielectric	-0.02445347Eh
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	-1584.18559835	Eh
Nuclear Repulsion	2009.46658318	Eh
Electronic Energy	-3593.65218153	Eh
One Electron Energy	-6167.72112042	Eh
Two Electron Energy	2574.06893890	Eh
Potential Energy	-3163.08939834	Eh
Kinetic Energy	1578.90380000	Eh
Virial Ratio	2.00334523
Dispersion correction	-0.021491655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.85087	16.12686	1.27599
y	4.78581	-5.05987	-0.27406
z	-11.16550	9.10357	-2.06193
μ [Debye]			6.20262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18559835	Eh
Final Single Point Energy	-1584.20709
CPCM Dielectric	-0.02445347	Eh
Nuclear Repulsion	2009.46658318	Eh
Dispersion correction	-0.021491655	Eh

Report data

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