Tebupirimfos_CONF397_octanol

Title:	Tebupirimfos_CONF397_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392989
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_CONF397_octanol
S	3.481577	-0.103695	1.766892
P	1.929228	0.010932	0.653718
O	1.776094	1.248989	-0.324148
O	0.582637	0.162542	1.553733
O	1.619813	-1.208791	-0.323967
N	-2.610179	-1.108695	0.463663
N	-2.506876	1.185451	-0.025116
C	-4.535998	-0.075030	-0.590998
C	-5.494592	-0.410907	0.558768
C	-4.588488	-1.193753	-1.636671
C	-4.966850	1.237043	-1.239897
C	-3.130814	0.015483	-0.025005
C	2.877964	1.878021	-1.035175
C	-0.665372	0.117177	0.987443
C	-1.389726	-1.062861	0.963326
C	-1.281339	1.242636	0.477243
C	3.382976	0.983053	-2.146360
C	2.343728	3.197712	-1.543266
C	1.882048	-2.582476	0.033881
C	3.152265	-3.064936	-0.619255
H	-6.516866	-0.493121	0.184112
H	-5.485659	0.365474	1.326688
H	-5.237996	-1.357956	1.034671
H	-3.911948	-0.996886	-2.470963
H	-4.324083	-2.161405	-1.210757
H	-5.597865	-1.274930	-2.044580
H	-5.976433	1.129670	-1.641217
H	-4.313664	1.521205	-2.066178
H	-4.981667	2.063505	-0.529149
H	3.678599	2.059983	-0.312889
H	-0.974044	-1.980379	1.368386
H	-0.787480	2.208483	0.482807
H	4.152198	1.511186	-2.710927
H	3.836715	0.066465	-1.767459
H	2.582357	0.717228	-2.838214
H	3.142865	3.743917	-2.044572
H	1.977190	3.822007	-0.727837
H	1.534706	3.052759	-2.261345
H	1.932646	-2.695617	1.118819
H	1.019239	-3.147657	-0.317498
H	4.023783	-2.527021	-0.246495
H	3.290835	-4.123308	-0.394806
H	3.109384	-2.957475	-1.703530

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	1.913657
P2	O4	1.626751
P2	O5	1.593527
P2	O3	1.585073
O3	C13	1.454427
O4	C14	1.371229
O5	C19	1.443549
N6	C15	1.319572
N6	C12	1.331778
N7	C12	1.325943
N7	C16	1.325736
C8	C12	1.517591
C8	C11	1.525857
C8	C10	1.532230
C8	C9	1.534170
C9	H23	1.090517
C9	H21	1.091866
C9	H22	1.092039
C10	H24	1.092019
C10	H25	1.089800
C10	H26	1.091706
C11	H28	1.090936
C11	H29	1.090148
C11	H27	1.091716
C13	C18	1.511671
C13	H30	1.093537
C13	C17	1.513518
C14	C16	1.380716
C14	C15	1.384832
C15	H31	1.085682
C16	H32	1.084799
C17	H34	1.090678
C17	H33	1.090579
C17	H35	1.091016
C18	H37	1.090421
C18	H36	1.090077
C18	H38	1.091405
C19	H39	1.091994
C19	H40	1.089650
C19	C20	1.507583
C20	H41	1.089884
C20	H43	1.090431
C20	H42	1.090748

Solvation input


CPCM Dielectric	-0.02053146Eh
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	-1584.19580733	Eh
Nuclear Repulsion	2009.97580177	Eh
Electronic Energy	-3594.17160910	Eh
One Electron Energy	-6168.71981437	Eh
Two Electron Energy	2574.54820527	Eh
Potential Energy	-3163.10388304	Eh
Kinetic Energy	1578.90807571	Eh
Virial Ratio	2.00334898
Dispersion correction	-0.021393701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.78630	15.08770	0.30139
y	-1.57839	1.16367	-0.41472
z	-19.67343	18.34234	-1.33109
μ [Debye]			3.62564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19580733	Eh
Final Single Point Energy	-1584.21720103
CPCM Dielectric	-0.02053146	Eh
Nuclear Repulsion	2009.97580177	Eh
Dispersion correction	-0.021393701	Eh

Report data

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