Tebupirimfos_CONF94_octanol

Title:	Tebupirimfos_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392923
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_CONF94_octanol
S	1.730618	0.457557	1.961175
P	1.795401	-0.005689	0.101167
O	3.047061	0.478113	-0.741708
O	0.595771	0.587884	-0.822950
O	1.686607	-1.547262	-0.266210
N	-2.708007	0.868896	0.611424
N	-2.694743	-0.871187	-0.965250
C	-4.774989	-0.383872	0.190198
C	-5.314255	0.452690	1.347315
C	-4.961233	-1.870627	0.512867
C	-5.554501	-0.044458	-1.086980
C	-3.303301	-0.109168	-0.057591
C	3.800869	1.687061	-0.454942
C	-0.718380	0.339838	-0.535649
C	-1.423916	1.098680	0.376651
C	-1.413774	-0.656347	-1.200422
C	5.135783	1.529362	-1.146176
C	3.035104	2.905674	-0.924417
C	2.264971	-2.586152	0.547784
C	3.773628	-2.592570	0.499505
H	-4.788527	0.246953	2.281155
H	-6.368716	0.218682	1.505287
H	-5.239945	1.522955	1.153610
H	-4.404902	-2.160857	1.406502
H	-6.015736	-2.083186	0.698175
H	-4.633650	-2.508243	-0.308067
H	-5.220028	-0.643294	-1.934931
H	-5.449096	1.008661	-1.355859
H	-6.618327	-0.241792	-0.940126
H	3.953312	1.739025	0.626584
H	-0.950782	1.909715	0.919863
H	-0.924488	-1.278698	-1.943515
H	5.021377	1.470757	-2.230032
H	5.763755	2.391550	-0.922260
H	5.661424	0.637695	-0.802692
H	2.103007	3.043123	-0.374675
H	2.805369	2.843948	-1.989465
H	3.639223	3.798738	-0.762110
H	1.903884	-2.481961	1.572917
H	1.859122	-3.510629	0.141297
H	4.206429	-1.712476	0.976990
H	4.137674	-3.467070	1.039921
H	4.144568	-2.654691	-0.523719

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	1.917922
P2	O4	1.626479
P2	O3	1.584663
P2	O5	1.588474
O3	C13	1.453278
O4	C14	1.367868
O5	C19	1.440966
N6	C12	1.326109
N6	C15	1.325447
N7	C12	1.332239
N7	C16	1.319979
C8	C12	1.517474
C8	C10	1.532724
C8	C11	1.534283
C8	C9	1.526291
C9	H23	1.090188
C9	H22	1.091606
C9	H21	1.091226
C10	H26	1.089861
C10	H25	1.091557
C10	H24	1.091935
C11	H28	1.092001
C11	H29	1.091894
C11	H27	1.090641
C13	H30	1.093452
C13	C18	1.513876
C13	C17	1.511512
C14	C15	1.380548
C14	C16	1.384876
C15	H31	1.084764
C16	H32	1.085776
C17	H35	1.090573
C17	H33	1.091452
C17	H34	1.089888
C18	H37	1.091291
C18	H38	1.090352
C18	H36	1.090831
C19	H39	1.091850
C19	H40	1.088395
C19	C20	1.509443
C20	H43	1.090157
C20	H42	1.090564
C20	H41	1.090813

Solvation input


CPCM Dielectric	-0.01853568Eh
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	-1584.19710538	Eh
Nuclear Repulsion	1996.33909822	Eh
Electronic Energy	-3580.53620360	Eh
One Electron Energy	-6141.89703938	Eh
Two Electron Energy	2561.36083578	Eh
Potential Energy	-3163.11611967	Eh
Kinetic Energy	1578.91901429	Eh
Virial Ratio	2.00334285
Dispersion correction	-0.020684408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.79435	8.37562	1.58128
y	-1.94313	1.68018	-0.26295
z	-2.27313	1.64991	-0.62322
μ [Debye]			4.37158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19710538	Eh
Final Single Point Energy	-1584.21778979
CPCM Dielectric	-0.01853568	Eh
Nuclear Repulsion	1996.33909822	Eh
Dispersion correction	-0.020684408	Eh

Report data

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