Tebupirimfos_CONF361_octanol

Title:	Tebupirimfos_CONF361_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393001
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_CONF361_octanol
S	1.649843	0.204961	2.014306
P	2.139805	-0.152670	0.194971
O	2.978915	0.943127	-0.582941
O	0.883824	-0.435574	-0.807748
O	3.080934	-1.391020	-0.118258
N	-2.532415	0.652334	-1.028445
N	-2.378386	-0.989315	0.641569
C	-4.561401	-0.045490	0.166829
C	-4.767610	0.521594	1.577074
C	-5.162066	-1.453545	0.095533
C	-5.264426	0.852238	-0.846303
C	-3.069723	-0.126381	-0.099894
C	2.957946	2.359863	-0.259560
C	-0.439315	-0.309820	-0.512859
C	-1.225161	0.567455	-1.233030
C	-1.078503	-1.089357	0.439500
C	4.202552	2.951773	-0.879225
C	1.683159	2.997942	-0.767151
C	2.893425	-2.699005	0.457711
C	1.969620	-3.558979	-0.368770
H	-4.355025	1.528320	1.670618
H	-4.298552	-0.105826	2.336202
H	-5.833763	0.579880	1.806689
H	-6.235536	-1.411721	0.292048
H	-5.025585	-1.899542	-0.892277
H	-4.715779	-2.123921	0.830304
H	-6.334524	0.874607	-0.630965
H	-5.143159	0.490315	-1.868508
H	-4.900989	1.879565	-0.812519
H	3.011102	2.458381	0.828100
H	-0.792867	1.201199	-2.001195
H	-0.534470	-1.812849	1.036618
H	4.189418	2.871254	-1.967409
H	4.267141	4.009411	-0.622395
H	5.104083	2.465648	-0.504602
H	1.566643	2.856107	-1.842642
H	1.711011	4.070619	-0.571133
H	0.799165	2.603894	-0.262472
H	3.891720	-3.132826	0.495220
H	2.538562	-2.603765	1.486862
H	2.298790	-3.616107	-1.406816
H	1.976720	-4.571404	0.037239
H	0.938670	-3.206310	-0.349167

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	1.917796
P2	O5	1.586615
P2	O4	1.631860
P2	O3	1.584305
O3	C13	1.453326
O4	C14	1.361422
O5	C19	1.441431
N6	C15	1.325886
N6	C12	1.325633
N7	C16	1.319294
N7	C12	1.331304
C8	C9	1.533916
C8	C11	1.525318
C8	C12	1.517494
C8	C10	1.532482
C9	H21	1.092005
C9	H23	1.092155
C9	H22	1.090847
C10	H25	1.092387
C10	H24	1.092110
C10	H26	1.090167
C11	H29	1.090242
C11	H28	1.091145
C11	H27	1.091779
C13	H30	1.093406
C13	C18	1.513233
C13	C17	1.511088
C14	C16	1.386805
C14	C15	1.380511
C15	H31	1.085627
C16	H32	1.084418
C17	H33	1.091238
C17	H34	1.090290
C17	H35	1.090604
C18	H38	1.091522
C18	H36	1.091043
C18	H37	1.090795
C19	H39	1.089128
C19	H40	1.092772
C19	C20	1.508656
C20	H42	1.090825
C20	H41	1.090484
C20	H43	1.089779

Solvation input


CPCM Dielectric	-0.02102140Eh
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	-1584.19401684	Eh
Nuclear Repulsion	2010.94665777	Eh
Electronic Energy	-3595.14067460	Eh
One Electron Energy	-6170.72012059	Eh
Two Electron Energy	2575.57944599	Eh
Potential Energy	-3163.10442806	Eh
Kinetic Energy	1578.91041122	Eh
Virial Ratio	2.00334636
Dispersion correction	-0.021440425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.97518	17.74996	0.77478
y	3.43684	-3.54409	-0.10725
z	-3.72651	3.10754	-0.61897
μ [Debye]			2.53532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19401684	Eh
Final Single Point Energy	-1584.21545726
CPCM Dielectric	-0.0210214	Eh
Nuclear Repulsion	2010.94665777	Eh
Dispersion correction	-0.021440425	Eh

Report data

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