Tebupirimfos_CONF447_gas

Title:	Tebupirimfos_CONF447_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393128
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_CONF447_gas
S	1.733026	0.893474	1.850553
P	1.718216	0.437337	-0.010461
O	2.837677	1.057805	-0.945364
O	0.460479	0.956438	-0.889114
O	1.706926	-1.129561	-0.336214
N	-2.798845	0.850235	0.653839
N	-2.623787	-0.917308	-0.886698
C	-4.717842	-0.599927	0.347643
C	-4.835915	-0.811757	1.861159
C	-5.130155	-1.876164	-0.380638
C	-5.637642	0.553028	-0.076142
C	-3.290207	-0.210143	0.015140
C	4.186139	1.294980	-0.484594
C	-0.801039	0.543666	-0.558771
C	-1.565978	1.224594	0.376417
C	-1.386179	-0.545298	-1.173793
C	5.117635	0.828959	-1.583391
C	4.337500	2.764002	-0.152609
C	1.870373	-2.155418	0.648943
C	3.328470	-2.430080	0.933643
H	-4.551608	0.083556	2.411944
H	-4.200552	-1.632736	2.197926
H	-5.865001	-1.061592	2.124974
H	-4.496192	-2.720211	-0.109692
H	-6.158370	-2.130461	-0.117187
H	-5.077780	-1.763641	-1.462779
H	-5.576632	0.735051	-1.150476
H	-5.378825	1.476858	0.440094
H	-6.675501	0.311677	0.159844
H	4.369184	0.706850	0.420705
H	-1.166648	2.087195	0.899469
H	-0.846494	-1.123095	-1.917082
H	4.975074	-0.228830	-1.802558
H	4.955333	1.394093	-2.501573
H	6.153697	0.974282	-1.277968
H	3.654287	3.055188	0.644022
H	4.140545	3.384744	-1.027098
H	5.353743	2.967392	0.185464
H	1.344115	-1.880151	1.564935
H	1.381789	-3.033575	0.227787
H	3.417370	-3.281536	1.608672
H	3.874984	-2.667206	0.021065
H	3.802635	-1.576394	1.418415

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	1.916156
P2	O4	1.619691
P2	O5	1.600441
P2	O3	1.584998
O3	C13	1.444614
O4	C14	1.367821
O5	C19	1.431654
N6	C15	1.317979
N6	C12	1.331831
N7	C16	1.323816
N7	C12	1.325711
C8	C9	1.532822
C8	C10	1.526164
C8	C12	1.516783
C8	C11	1.534578
C9	H23	1.091345
C9	H22	1.091377
C9	H21	1.088935
C10	H24	1.089833
C10	H26	1.089235
C10	H25	1.091467
C11	H27	1.091352
C11	H29	1.091371
C11	H28	1.089471
C13	H30	1.094974
C13	C18	1.513654
C13	C17	1.514006
C14	C16	1.380755
C14	C15	1.386857
C15	H31	1.084955
C16	H32	1.085167
C17	H34	1.090310
C17	H35	1.089875
C17	H33	1.089622
C18	H38	1.090143
C18	H36	1.089124
C18	H37	1.090341
C19	H39	1.091678
C19	C20	1.510808
C19	H40	1.089608
C20	H41	1.090204
C20	H43	1.090237
C20	H42	1.089819

Total SCF energy

	Value	Units
Total Energy	-1584.17624482	Eh
Nuclear Repulsion	1999.06688837	Eh
Electronic Energy	-3583.24313319	Eh
One Electron Energy	-6146.69940835	Eh
Two Electron Energy	2563.45627516	Eh
Potential Energy	-3163.15107427	Eh
Kinetic Energy	1578.97482946	Eh
Virial Ratio	2.00329417
Dispersion correction	-0.020850227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46829	5.79337	1.32508
y	-8.06704	7.51387	-0.55318
z	1.31467	-1.58504	-0.27038
μ [Debye]			3.71394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17624482	Eh
Final Single Point Energy	-1584.19709504
Nuclear Repulsion	1999.06688837	Eh
Dispersion correction	-0.020850227	Eh

Report data

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