Tebupirimfos_CONF301_octanol

Title:	Tebupirimfos_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393023
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_CONF301_octanol
S	3.655520	-0.532795	1.410331
P	2.213427	-0.310627	0.170662
O	1.887969	1.131373	-0.403071
O	0.831073	-0.813993	0.872248
O	2.296673	-1.082211	-1.216666
N	-2.142860	-0.108737	-1.097202
N	-2.675869	-0.180908	1.183836
C	-4.447848	0.289258	-0.449517
C	-4.495039	1.662226	-1.131346
C	-5.339677	0.312402	0.788279
C	-4.961179	-0.778187	-1.422345
C	-3.006816	-0.020683	-0.090725
C	1.829429	2.309440	0.455593
C	-0.444774	-0.531510	0.481419
C	-0.875520	-0.368620	-0.827126
C	-1.407870	-0.428135	1.468773
C	3.104415	3.097883	0.263268
C	0.587686	3.080796	0.072545
C	2.935158	-2.369243	-1.353038
C	2.180992	-3.480584	-0.664684
H	-5.521284	1.906928	-1.412334
H	-3.888049	1.685556	-2.036968
H	-4.137911	2.452079	-0.466926
H	-5.350441	-0.648154	1.304948
H	-5.028284	1.071676	1.506467
H	-6.366103	0.538806	0.493492
H	-4.369953	-0.810181	-2.337549
H	-5.995008	-0.565071	-1.700981
H	-4.940163	-1.773579	-0.973622
H	1.750190	1.990189	1.499153
H	-0.204369	-0.451684	-1.674357
H	-1.141009	-0.552591	2.513762
H	3.219620	3.414717	-0.774676
H	3.082216	3.991501	0.887532
H	3.979813	2.514332	0.548571
H	0.618561	3.391231	-0.973324
H	0.514622	3.978427	0.686589
H	-0.317351	2.495290	0.234974
H	2.977809	-2.537867	-2.427613
H	3.959524	-2.300401	-0.982032
H	1.143056	-3.530561	-0.994827
H	2.655722	-4.430112	-0.915077
H	2.200946	-3.384592	0.421207

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	1.914620
P2	O3	1.585704
P2	O4	1.629878
P2	O5	1.589639
O3	C13	1.458963
O4	C14	1.363939
O5	C19	1.443160
N6	C12	1.329349
N6	C15	1.321602
N7	C16	1.322925
N7	C12	1.326538
C8	C12	1.517026
C8	C9	1.533675
C8	C10	1.525789
C8	C11	1.532756
C9	H21	1.091793
C9	H23	1.092182
C9	H22	1.090473
C10	H25	1.090530
C10	H26	1.091654
C10	H24	1.090748
C11	H29	1.092062
C11	H28	1.091723
C11	H27	1.090032
C13	H30	1.094174
C13	C18	1.511172
C13	C17	1.511364
C14	C16	1.383152
C14	C15	1.387215
C15	H31	1.084040
C16	H32	1.085682
C17	H33	1.091322
C17	H34	1.090299
C17	H35	1.090069
C18	H36	1.091405
C18	H37	1.090014
C18	H38	1.090088
C19	H40	1.091655
C19	H39	1.088561
C19	C20	1.509197
C20	H42	1.090719
C20	H43	1.090308
C20	H41	1.090323

Solvation input


CPCM Dielectric	-0.01979326Eh
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	-1584.19446203	Eh
Nuclear Repulsion	2024.12605113	Eh
Electronic Energy	-3608.32051316	Eh
One Electron Energy	-6196.72831372	Eh
Two Electron Energy	2588.40780056	Eh
Potential Energy	-3163.09891073	Eh
Kinetic Energy	1578.90444870	Eh
Virial Ratio	2.00335043
Dispersion correction	-0.022171116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.20622	22.03854	-0.16768
y	8.27877	-8.06297	0.21580
z	-7.51666	6.90455	-0.61211
μ [Debye]			1.70389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19446203	Eh
Final Single Point Energy	-1584.21663315
CPCM Dielectric	-0.01979326	Eh
Nuclear Repulsion	2024.12605113	Eh
Dispersion correction	-0.022171116	Eh

Report data

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