Tebupirimfos_CONF400_octanol

Title:	Tebupirimfos_CONF400_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392987
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_CONF400_octanol
S	3.491044	-0.108474	1.772013
P	1.932877	-0.022259	0.664231
O	1.742697	1.224363	-0.296485
O	0.584393	0.085640	1.567556
O	1.653350	-1.239811	-0.325217
N	-2.602744	-1.127971	0.393277
N	-2.499875	1.190456	0.036227
C	-4.529993	-0.033851	-0.597763
C	-5.488673	-0.390102	0.546228
C	-4.602696	-1.120274	-1.675216
C	-4.945123	1.302947	-1.205088
C	-3.122858	0.021817	-0.032107
C	2.818075	1.883127	-1.020650
C	-0.662024	0.068114	0.995699
C	-1.383619	-1.109629	0.898988
C	-1.277512	1.220345	0.547748
C	3.312587	1.016040	-2.158372
C	2.251370	3.202416	-1.493494
C	1.969874	-2.608362	0.006858
C	3.258802	-3.029551	-0.651903
H	-6.513606	-0.446945	0.174109
H	-5.465987	0.362431	1.337227
H	-5.243437	-1.354641	0.992243
H	-3.924189	-0.910213	-2.504696
H	-4.353434	-2.103979	-1.278135
H	-5.613881	-1.172856	-2.083279
H	-4.288725	1.604018	-2.022971
H	-4.948965	2.107394	-0.469515
H	-5.956217	1.220501	-1.608512
H	3.631534	2.065617	-0.312981
H	-0.968092	-2.048567	1.251839
H	-0.784940	2.184886	0.610699
H	3.788901	0.100538	-1.805985
H	2.501129	0.749266	-2.837101
H	4.060456	1.566363	-2.730223
H	1.891942	3.806033	-0.659604
H	1.429741	3.055474	-2.196652
H	3.030137	3.770809	-2.002017
H	2.021190	-2.740012	1.089540
H	1.130492	-3.199424	-0.358153
H	4.108888	-2.467416	-0.266035
H	3.436187	-4.086343	-0.448144
H	3.214412	-2.902544	-1.733963

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	1.913765
P2	O4	1.626668
P2	O5	1.593605
P2	O3	1.585311
O3	C13	1.454243
O4	C14	1.371453
O5	C19	1.443396
N6	C15	1.319979
N6	C12	1.331722
N7	C16	1.325413
N7	C12	1.326082
C8	C11	1.525846
C8	C12	1.517595
C8	C10	1.531831
C8	C9	1.534502
C9	H23	1.090599
C9	H21	1.091875
C9	H22	1.092016
C10	H24	1.092032
C10	H25	1.089716
C10	H26	1.091685
C11	H27	1.091070
C11	H28	1.090054
C11	H29	1.091723
C13	C18	1.511707
C13	H30	1.093533
C13	C17	1.513537
C14	C16	1.380986
C14	C15	1.384605
C15	H31	1.085712
C16	H32	1.084864
C17	H33	1.090502
C17	H35	1.090494
C17	H34	1.091011
C18	H36	1.090374
C18	H38	1.090020
C18	H37	1.091374
C19	H39	1.091863
C19	H40	1.089564
C19	C20	1.507548
C20	H41	1.089741
C20	H43	1.090392
C20	H42	1.090776

Solvation input


CPCM Dielectric	-0.02052263Eh
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	-1584.19578143	Eh
Nuclear Repulsion	2010.18947533	Eh
Electronic Energy	-3594.38525676	Eh
One Electron Energy	-6169.15861514	Eh
Two Electron Energy	2574.77335838	Eh
Potential Energy	-3163.10130138	Eh
Kinetic Energy	1578.90551994	Eh
Virial Ratio	2.00335059
Dispersion correction	-0.021393075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.83229	15.14622	0.31393
y	-0.89768	0.49513	-0.40256
z	-19.80786	18.46004	-1.34782
μ [Debye]			3.66338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19578143	Eh
Final Single Point Energy	-1584.21717451
CPCM Dielectric	-0.02052263	Eh
Nuclear Repulsion	2010.18947533	Eh
Dispersion correction	-0.021393075	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License