Tebupirimfos_CONF393_water

Title:	Tebupirimfos_CONF393_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392812
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_CONF393_water
S	3.512423	-0.690618	1.585544
P	1.927051	-0.285024	0.595429
O	1.645485	1.224636	0.202575
O	0.594015	-0.634466	1.462907
O	1.704410	-1.022197	-0.797821
N	-2.544194	-1.218103	-0.241843
N	-2.538451	0.962908	0.633203
C	-4.504738	0.220627	-0.578373
C	-4.448873	1.419390	-1.532047
C	-5.436755	0.544597	0.595410
C	-5.054008	-0.987301	-1.331901
C	-3.112847	-0.036998	-0.036245
C	2.686911	2.168967	-0.176151
C	-0.658169	-0.426090	0.931632
C	-1.322348	-1.414596	0.237040
C	-1.323202	0.773740	1.113494
C	3.228221	1.844473	-1.551710
C	2.053156	3.538585	-0.102003
C	2.074436	-2.401774	-1.018329
C	3.393276	-2.488330	-1.744212
H	-3.780571	1.227901	-2.373772
H	-4.107867	2.323961	-1.029457
H	-5.442393	1.618853	-1.937128
H	-5.116239	1.436097	1.133565
H	-6.449202	0.722998	0.229188
H	-5.481967	-0.282460	1.306638
H	-6.053948	-0.756287	-1.702920
H	-5.135750	-1.868210	-0.694767
H	-4.438356	-1.251792	-2.192078
H	3.487084	2.093265	0.564863
H	-0.870411	-2.387072	0.070922
H	-0.867048	1.589102	1.664581
H	3.947112	2.610474	-1.841919
H	3.749518	0.886999	-1.577260
H	2.432556	1.830076	-2.297580
H	1.243310	3.642032	-0.825851
H	2.803185	4.296311	-0.325583
H	1.659350	3.742534	0.893836
H	2.109105	-2.944957	-0.072173
H	1.268219	-2.827650	-1.613909
H	3.364355	-1.945653	-2.689399
H	4.210307	-2.096737	-1.138852
H	3.610035	-3.533408	-1.966503

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	1.912652
P2	O4	1.628377
P2	O5	1.591898
P2	O3	1.585146
O3	C13	1.455940
O4	C14	1.376095
O5	C19	1.445260
N6	C12	1.326893
N6	C15	1.326969
N7	C16	1.320339
N7	C12	1.333380
C8	C10	1.533421
C8	C9	1.532856
C8	C12	1.515795
C8	C11	1.525972
C9	H22	1.089555
C9	H21	1.091694
C9	H23	1.091310
C10	H24	1.089547
C10	H25	1.091327
C10	H26	1.091748
C11	H29	1.090361
C11	H27	1.091285
C11	H28	1.090239
C13	C18	1.510959
C13	H30	1.093211
C13	C17	1.513432
C14	C15	1.378672
C14	C16	1.383812
C15	H31	1.085151
C16	H32	1.084707
C17	H34	1.090486
C17	H33	1.089855
C17	H35	1.090693
C18	H38	1.090126
C18	H37	1.089349
C18	H36	1.091104
C19	H39	1.091541
C19	C20	1.507892
C19	H40	1.089069
C20	H42	1.089654
C20	H43	1.090223
C20	H41	1.090281

Solvation input


CPCM Dielectric	-0.02384023Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18582739	Eh
Nuclear Repulsion	2013.66461399	Eh
Electronic Energy	-3597.85044138	Eh
One Electron Energy	-6176.19781103	Eh
Two Electron Energy	2578.34736965	Eh
Potential Energy	-3163.10518299	Eh
Kinetic Energy	1578.91935560	Eh
Virial Ratio	2.00333549
Dispersion correction	-0.021419043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.86073	15.15226	0.29154
y	7.90196	-7.70776	0.19420
z	-18.34075	16.92809	-1.41266
μ [Debye]			3.69944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18582739	Eh
Final Single Point Energy	-1584.20724643
CPCM Dielectric	-0.02384023	Eh
Nuclear Repulsion	2013.66461399	Eh
Dispersion correction	-0.021419043	Eh

Report data

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