Tebupirimfos_CONF321_octanol

Title:	Tebupirimfos_CONF321_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393010
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_CONF321_octanol
S	3.635714	-0.606175	1.478169
P	2.029403	-0.261131	0.497661
O	1.665702	1.234831	0.122927
O	0.707621	-0.653098	1.357676
O	1.863730	-1.011930	-0.898884
N	-2.444352	0.968504	0.664419
N	-2.479986	-1.188413	-0.261706
C	-4.448782	0.256348	-0.504434
C	-5.042789	-0.964482	-1.200779
C	-4.399881	1.427121	-1.493651
C	-5.331323	0.639064	0.689531
C	-3.040985	-0.014644	-0.008307
C	2.531590	2.076977	-0.689195
C	-0.554639	-0.426598	0.868111
C	-1.214891	0.769445	1.100638
C	-1.244113	-1.397246	0.170859
C	1.646733	2.765368	-1.703415
C	3.255890	3.041426	0.222637
C	2.588582	-2.205357	-1.255398
C	2.000799	-3.445402	-0.630567
H	-5.110801	-1.825188	-0.534078
H	-4.460740	-1.265872	-2.072297
H	-6.053011	-0.733014	-1.543515
H	-4.006189	2.332261	-1.030372
H	-3.777858	1.194773	-2.360559
H	-5.403914	1.650645	-1.859554
H	-6.351463	0.834561	0.353472
H	-4.968152	1.537053	1.189261
H	-5.375944	-0.163230	1.429010
H	3.260163	1.448996	-1.211252
H	-0.741626	1.571932	1.656905
H	-0.800587	-2.366004	-0.033069
H	0.895059	3.387499	-1.214032
H	2.251272	3.410728	-2.340967
H	1.137508	2.045285	-2.344439
H	3.894234	3.698146	-0.369154
H	3.890482	2.515217	0.935798
H	2.551740	3.664896	0.776101
H	2.532459	-2.251813	-2.342045
H	3.637731	-2.086919	-0.978068
H	2.554369	-4.315517	-0.985784
H	2.075043	-3.429718	0.457374
H	0.956236	-3.582076	-0.910043

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	1.913292
P2	O4	1.624922
P2	O3	1.584489
P2	O5	1.594203
O3	C13	1.455512
O4	C14	1.372689
O5	C19	1.441104
N6	C15	1.319654
N6	C12	1.332333
N7	C16	1.325936
N7	C12	1.325392
C8	C10	1.533509
C8	C11	1.533265
C8	C9	1.525833
C8	C12	1.517060
C9	H22	1.090486
C9	H23	1.091602
C9	H21	1.090839
C10	H24	1.090367
C10	H25	1.091983
C10	H26	1.091756
C11	H28	1.089958
C11	H27	1.091714
C11	H29	1.092015
C13	C18	1.512022
C13	C17	1.511786
C13	H30	1.094405
C14	C16	1.379744
C14	C15	1.385828
C15	H31	1.085080
C16	H32	1.084801
C17	H34	1.090151
C17	H33	1.091584
C17	H35	1.090294
C18	H37	1.090047
C18	H38	1.091267
C18	H36	1.090404
C19	H40	1.091629
C19	H39	1.089087
C19	C20	1.507851
C20	H42	1.090584
C20	H41	1.090742
C20	H43	1.089908

Solvation input


CPCM Dielectric	-0.02038255Eh
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	-1584.19565169	Eh
Nuclear Repulsion	2019.22243787	Eh
Electronic Energy	-3603.41808956	Eh
One Electron Energy	-6187.21502544	Eh
Two Electron Energy	2583.79693588	Eh
Potential Energy	-3163.11082674	Eh
Kinetic Energy	1578.91517506	Eh
Virial Ratio	2.00334437
Dispersion correction	-0.021461041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31718	18.62603	0.30886
y	7.05737	-6.89277	0.16460
z	-15.44831	13.78140	-1.66691
μ [Debye]			4.32932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19565169	Eh
Final Single Point Energy	-1584.21711273
CPCM Dielectric	-0.02038255	Eh
Nuclear Repulsion	2019.22243787	Eh
Dispersion correction	-0.021461041	Eh

Report data

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