Tebupirimfos_CONF442_octanol

Title:	Tebupirimfos_CONF442_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392969
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_CONF442_octanol
S	3.474791	-0.299603	1.859676
P	1.922539	-0.126313	0.753896
O	1.741551	1.186283	-0.119086
O	0.572824	-0.047801	1.653432
O	1.641305	-1.286876	-0.301136
N	-2.595959	-1.124320	0.303900
N	-2.498148	1.220397	0.229777
C	-4.498874	0.073848	-0.609784
C	-5.479553	-0.600641	0.356413
C	-4.449840	-0.721777	-1.919735
C	-4.977272	1.492530	-0.903035
C	-3.114752	0.067262	0.012304
C	2.614474	1.505046	-1.240041
C	-0.668444	-0.005096	1.070346
C	-1.384048	-1.164911	0.825544
C	-1.281567	1.190769	0.755067
C	1.721883	1.824738	-2.416291
C	3.510434	2.652639	-0.835004
C	2.293059	-2.573525	-0.282053
C	3.469776	-2.586662	-1.222765
H	-6.482649	-0.610381	-0.074623
H	-5.535464	-0.068103	1.308092
H	-5.196882	-1.632872	0.564311
H	-3.750540	-0.279797	-2.632624
H	-4.150760	-1.756920	-1.753593
H	-5.435812	-0.731147	-2.388761
H	-5.970315	1.454264	-1.355115
H	-4.319018	2.013254	-1.599301
H	-5.051818	2.098228	0.000788
H	3.230404	0.633040	-1.480987
H	-0.969233	-2.138663	1.067472
H	-0.790491	2.140848	0.937640
H	2.332211	2.064030	-3.287509
H	1.087681	0.976774	-2.676571
H	1.084210	2.685139	-2.206716
H	4.166015	2.916683	-1.665381
H	4.140682	2.384529	0.013370
H	2.928878	3.537350	-0.570798
H	2.598163	-2.826374	0.734557
H	1.531832	-3.289337	-0.590318
H	4.241073	-1.882478	-0.909448
H	3.912622	-3.583516	-1.229400
H	3.169392	-2.348377	-2.243506

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	1.913705
P2	O4	1.623903
P2	O5	1.593453
P2	O3	1.586746
O3	C13	1.456072
O4	C14	1.372064
O5	C19	1.442433
N6	C15	1.320033
N6	C12	1.331932
N7	C12	1.325600
N7	C16	1.325472
C8	C12	1.517508
C8	C11	1.525621
C8	C10	1.533426
C8	C9	1.533037
C9	H22	1.091978
C9	H23	1.090241
C9	H21	1.091828
C10	H24	1.092052
C10	H25	1.090217
C10	H26	1.091886
C11	H28	1.090522
C11	H29	1.090561
C11	H27	1.091776
C13	H30	1.094449
C13	C18	1.511214
C13	C17	1.510790
C14	C16	1.380367
C14	C15	1.384626
C15	H31	1.085723
C16	H32	1.084960
C17	H33	1.090313
C17	H35	1.091255
C17	H34	1.090413
C18	H37	1.090337
C18	H38	1.091204
C18	H36	1.090427
C19	H39	1.091108
C19	C20	1.506577
C19	H40	1.089441
C20	H41	1.090386
C20	H42	1.090814
C20	H43	1.090377

Solvation input


CPCM Dielectric	-0.02076878Eh
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	-1584.19588370	Eh
Nuclear Repulsion	2013.74987531	Eh
Electronic Energy	-3597.94575901	Eh
One Electron Energy	-6176.18699016	Eh
Two Electron Energy	2578.24123115	Eh
Potential Energy	-3163.10907622	Eh
Kinetic Energy	1578.91319252	Eh
Virial Ratio	2.00334578
Dispersion correction	-0.021433193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.36098	14.74619	0.38522
y	1.69673	-2.20844	-0.51171
z	-22.09673	20.26978	-1.82695
μ [Debye]			4.92086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1958837	Eh
Final Single Point Energy	-1584.21731689
CPCM Dielectric	-0.02076878	Eh
Nuclear Repulsion	2013.74987531	Eh
Dispersion correction	-0.021433193	Eh

Report data

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