Tebupirimfos_CONF23_gas

Title:	Tebupirimfos_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393173
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_CONF23_gas
S	1.737445	-0.000050	1.859426
P	1.940859	-0.186024	-0.032708
O	2.158866	1.133632	-0.892377
O	0.681508	-0.826938	-0.830154
O	3.119533	-1.124220	-0.546230
N	-2.830292	-1.349421	-0.328037
N	-2.389791	0.940940	-0.063923
C	-4.679273	0.178579	0.182294
C	-4.809545	0.640801	1.639496
C	-5.533638	-1.066883	-0.036874
C	-5.156595	1.298477	-0.749359
C	-3.214380	-0.102795	-0.092426
C	3.119594	2.136866	-0.486956
C	-0.620802	-0.541628	-0.546649
C	-1.544800	-1.568517	-0.546694
C	-1.108699	0.732730	-0.292434
C	3.945839	2.485557	-1.706477
C	2.368572	3.318156	0.090070
C	3.597137	-2.242140	0.213105
C	2.637931	-3.410115	0.195507
H	-5.851659	0.870340	1.869242
H	-4.216338	1.535946	1.825131
H	-4.480433	-0.134341	2.333812
H	-5.462494	-1.430444	-1.062043
H	-5.239533	-1.884181	0.620028
H	-6.580343	-0.831589	0.163590
H	-6.204962	1.528487	-0.551370
H	-5.074730	1.006023	-1.797719
H	-4.576277	2.208712	-0.606941
H	3.773653	1.721036	0.287034
H	-1.234211	-2.591030	-0.737979
H	-0.457867	1.600513	-0.279298
H	3.320186	2.891792	-2.501994
H	4.690967	3.237856	-1.447486
H	4.468658	1.611237	-2.092757
H	1.685795	3.744925	-0.646071
H	3.070303	4.097393	0.388366
H	1.799149	3.025078	0.971651
H	4.544568	-2.509585	-0.253200
H	3.799875	-1.924871	1.238689
H	2.383048	-3.702231	-0.822463
H	3.102923	-4.265684	0.685912
H	1.719149	-3.183090	0.736133

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	1.912102
P2	O4	1.622546
P2	O3	1.589984
P2	O5	1.591600
O3	C13	1.447012
O4	C14	1.363007
O5	C19	1.433332
N6	C12	1.325561
N6	C15	1.322234
N7	C16	1.317864
N7	C12	1.330467
C8	C9	1.534294
C8	C11	1.532966
C8	C12	1.516758
C8	C10	1.526155
C9	H22	1.089789
C9	H21	1.091546
C9	H23	1.091437
C10	H25	1.089034
C10	H26	1.091394
C10	H24	1.090050
C11	H28	1.091462
C11	H27	1.091411
C11	H29	1.088843
C13	H30	1.095339
C13	C18	1.514080
C13	C17	1.513769
C14	C15	1.381403
C14	C16	1.388041
C15	H31	1.085628
C16	H32	1.084805
C17	H34	1.090067
C17	H35	1.089490
C17	H33	1.090558
C18	H37	1.090237
C18	H38	1.089643
C18	H36	1.090972
C19	H40	1.092513
C19	C20	1.511473
C19	H39	1.089308
C20	H41	1.089293
C20	H42	1.090281
C20	H43	1.089944

Total SCF energy

	Value	Units
Total Energy	-1584.17717879	Eh
Nuclear Repulsion	2002.86579588	Eh
Electronic Energy	-3587.04297467	Eh
One Electron Energy	-6154.32611860	Eh
Two Electron Energy	2567.28314393	Eh
Potential Energy	-3163.14757018	Eh
Kinetic Energy	1578.97039138	Eh
Virial Ratio	2.00329758
Dispersion correction	-0.020883483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.72861	13.09249	1.36388
y	6.07591	-6.10238	-0.02647
z	-0.94967	0.52148	-0.42819
μ [Debye]			3.63416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17717879	Eh
Final Single Point Energy	-1584.19806228
Nuclear Repulsion	2002.86579588	Eh
Dispersion correction	-0.020883483	Eh

Report data

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