Tebupirimfos_CONF223_octanol

Title:	Tebupirimfos_CONF223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393036
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_CONF223_octanol
S	1.802011	0.002621	1.900047
P	1.925312	0.120437	-0.011698
O	3.149614	0.912962	-0.628536
O	0.694532	0.892532	-0.751476
O	1.938044	-1.239208	-0.831480
N	-2.465249	-0.810082	-1.143258
N	-2.597217	0.637182	0.702186
C	-4.547743	-0.695000	0.148042
C	-5.029127	-1.728875	-0.865367
C	-5.452480	0.540532	0.077961
C	-4.618330	-1.295893	1.557395
C	-3.117116	-0.270258	-0.123283
C	3.826011	2.013909	0.038248
C	-0.593789	0.485783	-0.529627
C	-1.208547	-0.439866	-1.347920
C	-1.347729	1.013909	0.506045
C	5.169132	2.154793	-0.639956
C	2.989403	3.272874	-0.039652
C	2.353632	-2.504175	-0.275365
C	1.159812	-3.303659	0.179943
H	-6.055956	-2.016855	-0.632248
H	-4.421837	-2.634589	-0.849840
H	-5.020022	-1.340883	-1.884670
H	-5.165873	1.293949	0.811834
H	-5.422160	1.004475	-0.910120
H	-6.488034	0.257856	0.277456
H	-5.638909	-1.613662	1.779356
H	-4.321300	-0.574276	2.318759
H	-3.971984	-2.170816	1.653375
H	3.972420	1.733103	1.084812
H	-0.685495	-0.882110	-2.189435
H	-0.932351	1.760512	1.175019
H	5.747432	1.232682	-0.576453
H	5.060884	2.427570	-1.691069
H	5.742892	2.940000	-0.147568
H	2.762051	3.536760	-1.073625
H	3.541062	4.101571	0.405377
H	2.052006	3.178380	0.510103
H	2.886911	-3.011384	-1.078528
H	3.058043	-2.346323	0.543387
H	0.636388	-2.808455	0.998082
H	0.455428	-3.471966	-0.635324
H	1.496126	-4.277623	0.537691

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	1.919337
P2	O3	1.583509
P2	O5	1.587715
P2	O4	1.630405
O3	C13	1.454028
O4	C14	1.369099
O5	C19	1.442955
N6	C12	1.325402
N6	C15	1.325989
N7	C16	1.319703
N7	C12	1.332344
C8	C11	1.533731
C8	C9	1.525656
C8	C12	1.516811
C8	C10	1.532971
C9	H21	1.091629
C9	H22	1.090578
C9	H23	1.090688
C10	H26	1.091822
C10	H25	1.092001
C10	H24	1.090115
C11	H28	1.090244
C11	H27	1.091708
C11	H29	1.092001
C13	C18	1.513596
C13	H30	1.093428
C13	C17	1.511219
C14	C15	1.379984
C14	C16	1.385626
C15	H31	1.085039
C16	H32	1.085118
C17	H35	1.090044
C17	H33	1.090299
C17	H34	1.091313
C18	H37	1.090466
C18	H38	1.090813
C18	H36	1.091066
C19	C20	1.507211
C19	H39	1.089366
C19	H40	1.091543
C20	H42	1.090479
C20	H41	1.090207
C20	H43	1.090732

Solvation input


CPCM Dielectric	-0.01841090Eh
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	-1584.19647473	Eh
Nuclear Repulsion	2010.19582335	Eh
Electronic Energy	-3594.39229808	Eh
One Electron Energy	-6169.58455401	Eh
Two Electron Energy	2575.19225593	Eh
Potential Energy	-3163.11709018	Eh
Kinetic Energy	1578.92061545	Eh
Virial Ratio	2.00334143
Dispersion correction	-0.021040291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.96590	13.31306	1.34716
y	-3.40259	3.37510	-0.02749
z	0.08312	-0.56696	-0.48385
μ [Debye]			3.63904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19647473	Eh
Final Single Point Energy	-1584.21751502
CPCM Dielectric	-0.0184109	Eh
Nuclear Repulsion	2010.19582335	Eh
Dispersion correction	-0.021040291	Eh

Report data

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