Tebupirimfos_CONF143_gas

Title:	Tebupirimfos_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393206
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_CONF143_gas
S	1.603688	-0.336615	1.755507
P	1.814853	-0.301538	-0.145074
O	2.103527	1.098171	-0.839481
O	0.527386	-0.778289	-1.008634
O	2.952431	-1.220395	-0.772141
N	-2.465540	1.030068	-0.053155
N	-2.989740	-1.224275	-0.443905
C	-4.772872	0.328586	0.208999
C	-4.847521	0.761642	1.679334
C	-5.667904	-0.888514	-0.010591
C	-5.247482	1.482980	-0.682233
C	-3.325420	0.016739	-0.121749
C	3.132153	1.981200	-0.334635
C	-0.760171	-0.476944	-0.672603
C	-1.198290	0.793815	-0.327443
C	-1.718134	-1.471601	-0.710637
C	4.010720	2.363118	-1.506415
C	2.458773	3.162234	0.330797
C	3.379358	-2.445443	-0.156764
C	4.663078	-2.233922	0.609687
H	-5.875164	1.016814	1.944290
H	-4.222141	1.634079	1.867539
H	-4.522990	-0.038958	2.346699
H	-5.374746	-1.728797	0.617776
H	-6.700575	-0.630592	0.230994
H	-5.641154	-1.230128	-1.045430
H	-6.280464	1.740991	-0.441936
H	-5.212384	1.210502	-1.738825
H	-4.634141	2.372120	-0.541730
H	3.732792	1.449888	0.411802
H	-0.516439	1.636567	-0.281109
H	-1.449030	-2.490005	-0.972902
H	3.434691	2.875328	-2.277758
H	4.803117	3.034636	-1.175889
H	4.475387	1.484095	-1.951963
H	3.208027	3.858022	0.708777
H	1.848225	2.836415	1.172522
H	1.825669	3.700678	-0.375936
H	2.601516	-2.837332	0.502638
H	3.515903	-3.154843	-0.973093
H	5.018931	-3.186624	1.002643
H	5.443289	-1.823170	-0.030732
H	4.506822	-1.560562	1.451670

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	1.912597
P2	O4	1.621912
P2	O3	1.588936
P2	O5	1.591099
O3	C13	1.446610
O4	C14	1.364378
O5	C19	1.435861
N6	C15	1.317942
N6	C12	1.330765
N7	C12	1.325361
N7	C16	1.322610
C8	C9	1.534599
C8	C11	1.533680
C8	C12	1.517155
C8	C10	1.526642
C9	H22	1.089802
C9	H21	1.091496
C9	H23	1.091630
C10	H24	1.089432
C10	H25	1.091465
C10	H26	1.090095
C11	H28	1.091725
C11	H27	1.091496
C11	H29	1.089265
C13	C18	1.513632
C13	H30	1.095549
C13	C17	1.513542
C14	C16	1.381478
C14	C15	1.387772
C15	H31	1.085034
C16	H32	1.085517
C17	H34	1.089989
C17	H35	1.089546
C17	H33	1.090476
C18	H36	1.090124
C18	H37	1.089692
C18	H38	1.090969
C19	H39	1.092440
C19	H40	1.090085
C19	C20	1.510008
C20	H41	1.090269
C20	H43	1.089387
C20	H42	1.089763

Total SCF energy

	Value	Units
Total Energy	-1584.17696488	Eh
Nuclear Repulsion	1993.17426038	Eh
Electronic Energy	-3577.35122526	Eh
One Electron Energy	-6134.96571989	Eh
Two Electron Energy	2557.61449463	Eh
Potential Energy	-3163.13769475	Eh
Kinetic Energy	1578.96072987	Eh
Virial Ratio	2.00330359
Dispersion correction	-0.020645797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.97528	8.44610	1.47082
y	8.92602	-8.91054	0.01548
z	1.56490	-1.96680	-0.40190
μ [Debye]			3.87579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17696488	Eh
Final Single Point Energy	-1584.19761067
Nuclear Repulsion	1993.17426038	Eh
Dispersion correction	-0.020645797	Eh

Report data

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