Tebupirimfos_CONF290_octanol

Title:	Tebupirimfos_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393027
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_CONF290_octanol
S	3.621445	-0.630592	1.421217
P	2.020149	-0.251158	0.444859
O	1.627759	1.267141	0.205348
O	0.700963	-0.772598	1.241497
O	1.886415	-0.876091	-1.015948
N	-2.506683	-1.240686	-0.357813
N	-2.473299	0.859212	0.692914
C	-4.481962	0.211639	-0.500702
C	-4.441677	1.452151	-1.401135
C	-5.359365	0.500918	0.723080
C	-5.075680	-0.957500	-1.280727
C	-3.069781	-0.085963	-0.032589
C	2.594923	2.323834	-0.045672
C	-0.569191	-0.527633	0.785091
C	-1.262407	-1.463384	0.044625
C	-1.238460	0.644380	1.103241
C	3.157769	2.208731	-1.445587
C	1.861058	3.622925	0.194635
C	2.634602	-2.026442	-1.458886
C	2.048279	-3.325802	-0.967013
H	-4.040127	2.319226	-0.876312
H	-5.449198	1.702884	-1.738416
H	-3.829416	1.281956	-2.289121
H	-5.407643	-0.360274	1.392511
H	-4.988413	1.351553	1.294527
H	-6.378743	0.730303	0.406982
H	-5.136792	-1.864334	-0.678305
H	-4.499627	-1.191174	-2.176461
H	-6.088945	-0.704306	-1.597992
H	3.400435	2.216989	0.686513
H	-0.812347	-2.415001	-0.219032
H	-0.767318	1.412115	1.707891
H	3.748257	1.301417	-1.578221
H	2.365612	2.222777	-2.195360
H	3.819068	3.053903	-1.638120
H	1.460026	3.671788	1.207466
H	1.040031	3.753949	-0.511942
H	2.550184	4.457936	0.069579
H	2.605662	-1.973662	-2.545961
H	3.674545	-1.922089	-1.143853
H	2.636720	-4.149982	-1.372599
H	2.077676	-3.405035	0.120117
H	1.019389	-3.457754	-1.302263

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	1.913477
P2	O4	1.626894
P2	O3	1.586369
P2	O5	1.594485
O3	C13	1.454310
O4	C14	1.371716
O5	C19	1.441973
N6	C15	1.326565
N6	C12	1.325230
N7	C16	1.318844
N7	C12	1.332479
C8	C9	1.533386
C8	C10	1.533350
C8	C11	1.525721
C8	C12	1.517218
C9	H21	1.090184
C9	H23	1.091947
C9	H22	1.091661
C10	H25	1.089833
C10	H26	1.091635
C10	H24	1.091843
C11	H28	1.090312
C11	H29	1.091545
C11	H27	1.090410
C13	H30	1.093783
C13	C18	1.511272
C13	C17	1.513211
C14	C15	1.380025
C14	C16	1.386634
C15	H31	1.085193
C16	H32	1.084893
C17	H35	1.090276
C17	H33	1.090636
C17	H34	1.090811
C18	H38	1.089852
C18	H36	1.090432
C18	H37	1.091102
C19	H40	1.091612
C19	H39	1.088740
C19	C20	1.507995
C20	H42	1.090410
C20	H43	1.090146
C20	H41	1.090887

Solvation input


CPCM Dielectric	-0.02003495Eh
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	-1584.19540770	Eh
Nuclear Repulsion	2016.68916266	Eh
Electronic Energy	-3600.88457036	Eh
One Electron Energy	-6182.22451415	Eh
Two Electron Energy	2581.33994379	Eh
Potential Energy	-3163.10464960	Eh
Kinetic Energy	1578.90924190	Eh
Virial Ratio	2.00334799
Dispersion correction	-0.021424582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.86737	18.28471	0.41734
y	7.79643	-7.39860	0.39783
z	-14.76938	13.42140	-1.34799
μ [Debye]			3.72658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1954077	Eh
Final Single Point Energy	-1584.21683228
CPCM Dielectric	-0.02003495	Eh
Nuclear Repulsion	2016.68916266	Eh
Dispersion correction	-0.021424582	Eh

Report data

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