Tebupirimfos_CONF125_octanol

Title:	Tebupirimfos_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393086
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_CONF125_octanol
S	1.725182	1.279775	1.641837
P	1.766769	0.672470	-0.181199
O	2.808006	1.290771	-1.198689
O	0.458503	1.051493	-1.077706
O	1.868058	-0.905202	-0.383229
N	-2.438834	-1.098773	-1.033899
N	-2.740643	0.617107	0.541533
C	-4.504278	-1.030624	0.288913
C	-4.494537	-1.367700	1.784592
C	-4.850017	-2.285816	-0.507034
C	-5.561588	0.047355	0.018271
C	-3.143075	-0.481290	-0.095496
C	4.222372	1.532862	-0.953005
C	-0.757969	0.527613	-0.729910
C	-1.250290	-0.603681	-1.348927
C	-1.561545	1.122460	0.229596
C	4.417151	2.850062	-0.232965
C	4.899005	0.367584	-0.261175
C	1.964260	-1.870960	0.681603
C	0.604197	-2.362448	1.108357
H	-5.471267	-1.749528	2.088239
H	-4.275812	-0.491543	2.395385
H	-3.753504	-2.134965	2.018350
H	-4.879992	-2.097720	-1.580752
H	-4.138365	-3.093454	-0.331418
H	-5.836374	-2.645689	-0.207959
H	-6.551491	-0.319548	0.296672
H	-5.596115	0.318966	-1.038829
H	-5.369582	0.954511	0.591644
H	4.623942	1.620186	-1.963129
H	-0.681256	-1.116239	-2.117768
H	-1.246619	2.024747	0.742845
H	4.077462	2.806202	0.801077
H	5.478855	3.098719	-0.228238
H	3.890445	3.660127	-0.738110
H	4.561633	0.243298	0.769527
H	5.972292	0.556726	-0.228957
H	4.749346	-0.568457	-0.799223
H	2.566369	-2.683087	0.275949
H	2.507302	-1.442203	1.525314
H	0.002342	-1.562282	1.540961
H	0.055036	-2.803309	0.276308
H	0.729498	-3.133506	1.869937

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	1.921981
P2	O3	1.581694
P2	O4	1.630627
P2	O5	1.593777
O3	C13	1.455816
O4	C14	1.369385
O5	C19	1.440767
N6	C15	1.325517
N6	C12	1.325836
N7	C12	1.332004
N7	C16	1.320212
C8	C9	1.533222
C8	C10	1.525967
C8	C12	1.517370
C8	C11	1.534011
C9	H23	1.092002
C9	H21	1.091786
C9	H22	1.090211
C10	H26	1.091721
C10	H25	1.090674
C10	H24	1.090481
C11	H27	1.091803
C11	H28	1.091982
C11	H29	1.090209
C13	C17	1.513741
C13	H30	1.090520
C13	C18	1.514706
C14	C15	1.380358
C14	C16	1.385723
C15	H31	1.085187
C16	H32	1.084769
C17	H33	1.089291
C17	H34	1.090444
C17	H35	1.090319
C18	H37	1.090302
C18	H38	1.089985
C18	H36	1.091611
C19	H40	1.091135
C19	C20	1.507797
C19	H39	1.089330
C20	H41	1.090707
C20	H43	1.090979
C20	H42	1.090065

Solvation input


CPCM Dielectric	-0.01902073Eh
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	-1584.19121120	Eh
Nuclear Repulsion	2032.08748074	Eh
Electronic Energy	-3616.27869194	Eh
One Electron Energy	-6213.29847121	Eh
Two Electron Energy	2597.01977927	Eh
Potential Energy	-3163.10433338	Eh
Kinetic Energy	1578.91312218	Eh
Virial Ratio	2.00334286
Dispersion correction	-0.022773022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.02934	10.70619	1.67684
y	-12.13577	11.23376	-0.90201
z	5.44220	-5.76313	-0.32093
μ [Debye]			4.90799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1912112	Eh
Final Single Point Energy	-1584.21398422
CPCM Dielectric	-0.01902073	Eh
Nuclear Repulsion	2032.08748074	Eh
Dispersion correction	-0.022773022	Eh

Report data

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