Tebupirimfos_CONF231_octanol

Title:	Tebupirimfos_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393033
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_CONF231_octanol
S	1.646802	0.596450	1.847298
P	1.906470	0.114249	0.008536
O	3.165104	0.719693	-0.740352
O	0.720299	0.566891	-1.011278
O	1.992878	-1.431203	-0.344354
N	-2.428389	-1.199838	-0.860226
N	-2.645099	0.854346	0.257090
C	-4.565585	-0.627172	0.205101
C	-4.678929	-0.643878	1.734826
C	-5.007805	-1.978995	-0.346223
C	-5.476909	0.469682	-0.356946
C	-3.126533	-0.314490	-0.163380
C	3.760739	2.004943	-0.406696
C	-0.582447	0.260057	-0.717203
C	-1.161747	-0.920364	-1.136686
C	-1.385925	1.142227	-0.012465
C	5.138680	2.003134	-1.026412
C	2.888913	3.137449	-0.903614
C	2.563149	-2.412250	0.550158
C	1.475587	-3.164329	1.270360
H	-5.705546	-0.867420	2.032192
H	-4.409158	0.318400	2.170431
H	-4.034362	-1.406259	2.177402
H	-4.404844	-2.800235	0.042263
H	-6.043788	-2.166512	-0.057493
H	-4.958321	-2.015866	-1.435046
H	-5.421660	0.518755	-1.446420
H	-5.220184	1.452701	0.038005
H	-6.515386	0.264783	-0.089023
H	3.849756	2.058629	0.681717
H	-0.600792	-1.648886	-1.712735
H	-1.001119	2.097539	0.328283
H	5.090011	1.945881	-2.114919
H	5.655669	2.925732	-0.762023
H	5.739600	1.170502	-0.659844
H	2.716350	3.067880	-1.978458
H	3.383250	4.088622	-0.703093
H	1.924305	3.166305	-0.396048
H	3.150209	-3.075002	-0.083203
H	3.246302	-1.935453	1.254587
H	0.782330	-3.631394	0.570734
H	1.924513	-3.955111	1.872804
H	0.912557	-2.512683	1.937833

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	1.918591
P2	O4	1.628468
P2	O3	1.584789
P2	O5	1.587583
O3	C13	1.455326
O4	C14	1.370319
O5	C19	1.444927
N6	C15	1.326242
N6	C12	1.325459
N7	C16	1.319490
N7	C12	1.332198
C8	C12	1.518031
C8	C11	1.532807
C8	C9	1.534009
C8	C10	1.525432
C9	H21	1.091943
C9	H23	1.092046
C9	H22	1.090187
C10	H25	1.091691
C10	H26	1.090570
C10	H24	1.090375
C11	H27	1.091977
C11	H29	1.091879
C11	H28	1.090055
C13	H30	1.093366
C13	C18	1.513135
C13	C17	1.510885
C14	C16	1.385805
C14	C15	1.380199
C15	H31	1.085010
C16	H32	1.084807
C17	H33	1.091098
C17	H34	1.090122
C17	H35	1.090299
C18	H37	1.090554
C18	H36	1.090829
C18	H38	1.090378
C19	H40	1.090987
C19	H39	1.088589
C19	C20	1.505691
C20	H43	1.089571
C20	H42	1.090784
C20	H41	1.090060

Solvation input


CPCM Dielectric	-0.01875522Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19651325	Eh
Nuclear Repulsion	2007.42095631	Eh
Electronic Energy	-3591.61746956	Eh
One Electron Energy	-6164.07143845	Eh
Two Electron Energy	2572.45396890	Eh
Potential Energy	-3163.11803230	Eh
Kinetic Energy	1578.92151905	Eh
Virial Ratio	2.00334088
Dispersion correction	-0.020885415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.19951	12.68213	1.48262
y	-2.88116	2.76404	-0.11713
z	1.24408	-1.64640	-0.40232
μ [Debye]			3.91613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19651325	Eh
Final Single Point Energy	-1584.21739866
CPCM Dielectric	-0.01875522	Eh
Nuclear Repulsion	2007.42095631	Eh
Dispersion correction	-0.020885415	Eh

Report data

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