Tebupirimfos_CONF24_octanol

Title:	Tebupirimfos_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393032
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_CONF24_octanol
S	1.806298	-0.579752	1.893422
P	1.944385	-0.172473	0.025352
O	2.114167	1.345034	-0.402125
O	0.651998	-0.558270	-0.880705
O	3.098108	-0.894197	-0.791554
N	-2.896707	-0.997918	-0.870266
N	-2.404395	0.825405	0.516738
C	-4.747545	0.194085	0.161447
C	-5.351668	0.710638	-1.151471
C	-5.018589	1.205550	1.271867
C	-5.399978	-1.142465	0.525919
C	-3.259312	-0.005459	-0.059178
C	3.177593	2.176717	0.145100
C	-0.651008	-0.338046	-0.549009
C	-1.611197	-1.169564	-1.106466
C	-1.109391	0.673361	0.275121
C	3.924504	2.772359	-1.025759
C	2.547458	3.211153	1.049046
C	3.612772	-2.199636	-0.459725
C	2.644503	-3.307466	-0.791748
H	-6.426668	0.864500	-1.036913
H	-5.202521	0.003935	-1.969015
H	-4.911075	1.665071	-1.446861
H	-4.604822	2.188363	1.046648
H	-6.096074	1.323459	1.402240
H	-4.605425	0.882845	2.228881
H	-5.268158	-1.887547	-0.258066
H	-6.472637	-1.004397	0.675441
H	-4.989066	-1.551883	1.451208
H	3.860444	1.552589	0.729879
H	-1.320498	-1.983547	-1.763559
H	-0.442436	1.384447	0.749483
H	3.270282	3.392853	-1.640261
H	4.738176	3.399855	-0.661716
H	4.359261	1.995932	-1.655974
H	1.827604	3.825553	0.505639
H	3.318183	3.870417	1.449176
H	2.039915	2.743287	1.893029
H	4.524757	-2.290779	-1.047177
H	3.889324	-2.219876	0.596136
H	1.754700	-3.279895	-0.161741
H	2.336084	-3.273944	-1.836777
H	3.135873	-4.265973	-0.620062

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	1.916932
P2	O4	1.624821
P2	O3	1.585683
P2	O5	1.587230
O3	C13	1.456718
O4	C14	1.362478
O5	C19	1.441929
N6	C15	1.318252
N6	C12	1.332036
N7	C16	1.326096
N7	C12	1.323970
C8	C9	1.534779
C8	C10	1.526289
C8	C12	1.517673
C8	C11	1.531298
C9	H23	1.091934
C9	H21	1.091981
C9	H22	1.090895
C10	H26	1.091201
C10	H25	1.091730
C10	H24	1.089884
C11	H27	1.089567
C11	H29	1.092077
C11	H28	1.091795
C13	C17	1.511151
C13	C18	1.511372
C13	H30	1.094435
C14	C15	1.387135
C14	C16	1.382841
C15	H31	1.085746
C16	H32	1.084201
C17	H34	1.090110
C17	H35	1.090424
C17	H33	1.091161
C18	H36	1.091315
C18	H37	1.090298
C18	H38	1.090324
C19	H40	1.091665
C19	H39	1.088634
C19	C20	1.508334
C20	H42	1.090106
C20	H43	1.090714
C20	H41	1.090605

Solvation input


CPCM Dielectric	-0.01910515Eh
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	-1584.19602168	Eh
Nuclear Repulsion	1993.84952842	Eh
Electronic Energy	-3578.04555010	Eh
One Electron Energy	-6136.80746879	Eh
Two Electron Energy	2558.76191868	Eh
Potential Energy	-3163.10760546	Eh
Kinetic Energy	1578.91158378	Eh
Virial Ratio	2.00334689
Dispersion correction	-0.020652431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.75348	13.52887	1.77539
y	6.22167	-6.14171	0.07996
z	-1.48486	0.71562	-0.76924
μ [Debye]			4.92226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19602168	Eh
Final Single Point Energy	-1584.21667411
CPCM Dielectric	-0.01910515	Eh
Nuclear Repulsion	1993.84952842	Eh
Dispersion correction	-0.020652431	Eh

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