Tebupirimfos_CONF401_octanol

Title:	Tebupirimfos_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392986
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_CONF401_octanol
S	3.513760	-0.561002	1.613093
P	1.932584	-0.266449	0.578143
O	1.637747	1.189224	0.026805
O	0.600283	-0.535274	1.472174
O	1.725945	-1.149774	-0.733001
N	-2.527054	1.070249	0.645191
N	-2.572084	-1.141554	-0.142018
C	-4.515311	0.255557	-0.541434
C	-5.040932	1.662636	-0.272760
C	-5.462462	-0.766800	0.097191
C	-4.456217	0.018823	-2.055524
C	-3.122311	0.059519	0.026651
C	2.660371	2.117233	-0.424922
C	-0.654479	-0.327513	0.960147
C	-1.300488	0.883360	1.110387
C	-1.350414	-1.337907	0.318623
C	3.270723	1.648716	-1.728569
C	1.976621	3.459896	-0.543912
C	2.094985	-2.545027	-0.789049
C	3.424986	-2.720063	-1.477280
H	-5.112714	1.878621	0.793955
H	-6.041675	1.764836	-0.696891
H	-4.412566	2.430724	-0.725083
H	-6.469582	-0.646524	-0.306822
H	-5.145949	-1.791346	-0.098907
H	-5.524175	-0.635147	1.179481
H	-5.446979	0.148175	-2.495589
H	-4.115451	-0.989031	-2.293475
H	-3.783236	0.725940	-2.545147
H	3.431763	2.164285	0.348868
H	-0.825515	1.714327	1.621733
H	-0.914338	-2.323589	0.188023
H	3.973928	2.400475	-2.088013
H	3.827942	0.718188	-1.612436
H	2.509191	1.506515	-2.496711
H	2.706953	4.216920	-0.828936
H	1.532249	3.766741	0.403437
H	1.195081	3.443002	-1.305529
H	2.111444	-2.980503	0.212469
H	1.298145	-3.035825	-1.346909
H	3.640931	-3.785167	-1.570907
H	3.414747	-2.292943	-2.480465
H	4.234776	-2.263542	-0.908718

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	1.912590
P2	O4	1.626833
P2	O5	1.594384
P2	O3	1.584262
O3	C13	1.452934
O4	C14	1.371045
O5	C19	1.444321
N6	C12	1.326084
N6	C15	1.325066
N7	C12	1.331832
N7	C16	1.320311
C8	C12	1.517103
C8	C9	1.525888
C8	C10	1.533020
C8	C11	1.533624
C9	H21	1.090726
C9	H22	1.091704
C9	H23	1.090596
C10	H26	1.092013
C10	H24	1.091780
C10	H25	1.090105
C11	H28	1.090189
C11	H29	1.092085
C11	H27	1.091787
C13	C18	1.511429
C13	H30	1.093623
C13	C17	1.513781
C14	C16	1.384476
C14	C15	1.380621
C15	H31	1.085164
C16	H32	1.085720
C17	H34	1.090808
C17	H33	1.090339
C17	H35	1.090960
C18	H37	1.090454
C18	H36	1.089821
C18	H38	1.091398
C19	H39	1.092222
C19	C20	1.507714
C19	H40	1.089516
C20	H43	1.089694
C20	H41	1.090800
C20	H42	1.090374

Solvation input


CPCM Dielectric	-0.02053769Eh
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	-1584.19583500	Eh
Nuclear Repulsion	2012.69016990	Eh
Electronic Energy	-3596.88600490	Eh
One Electron Energy	-6174.18842043	Eh
Two Electron Energy	2577.30241553	Eh
Potential Energy	-3163.11153684	Eh
Kinetic Energy	1578.91570184	Eh
Virial Ratio	2.00334415
Dispersion correction	-0.021378483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.89459	15.19470	0.30011
y	6.00621	-5.99642	0.00980
z	-18.80225	17.41580	-1.38645
μ [Debye]			3.60577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.195835	Eh
Final Single Point Energy	-1584.21721348
CPCM Dielectric	-0.02053769	Eh
Nuclear Repulsion	2012.6901699	Eh
Dispersion correction	-0.021378483	Eh

Report data

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