Tebupirimfos_CONF450_gas

Title:	Tebupirimfos_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393126
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_CONF450_gas
S	2.015321	0.430932	2.260388
P	2.010363	-0.390314	0.542175
O	1.940937	0.575541	-0.729297
O	0.769134	-1.402063	0.220391
O	3.233609	-1.365189	0.275395
N	-2.517445	-0.198588	1.107213
N	-2.286445	-0.153645	-1.231932
C	-4.382441	0.609938	-0.216585
C	-4.392615	1.981543	0.470925
C	-5.348881	-0.330552	0.512245
C	-4.820369	0.762782	-1.670555
C	-2.977133	0.047374	-0.118057
C	2.016899	2.017788	-0.661648
C	-0.497437	-0.899510	0.115278
C	-1.290597	-0.667555	1.229174
C	-1.053588	-0.620571	-1.117546
C	2.724628	2.472833	-1.920150
C	0.622449	2.592564	-0.519717
C	3.394407	-2.123438	-0.933568
C	4.729424	-2.825257	-0.871631
H	-3.713672	2.678531	-0.024014
H	-4.094954	1.902861	1.516064
H	-5.394308	2.413548	0.434535
H	-5.071104	-0.455256	1.557731
H	-6.362386	0.072730	0.474630
H	-5.369240	-1.317508	0.046474
H	-5.833609	1.166792	-1.705920
H	-4.821282	-0.192292	-2.195589
H	-4.168976	1.438144	-2.224034
H	2.609653	2.292774	0.215165
H	-0.919864	-0.868406	2.228713
H	-0.490984	-0.782560	-2.031456
H	3.720526	2.036783	-1.995796
H	2.159611	2.201885	-2.812828
H	2.834817	3.556991	-1.910095
H	0.672915	3.681136	-0.485331
H	0.150269	2.256080	0.403219
H	-0.012810	2.310792	-1.360535
H	2.582955	-2.848779	-1.021073
H	3.348111	-1.457692	-1.798845
H	4.870375	-3.417236	-1.775991
H	5.551442	-2.114253	-0.802131
H	4.783254	-3.498564	-0.017145

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	1.904396
P2	O5	1.586784
P2	O4	1.633349
P2	O3	1.598229
O3	C13	1.445830
O4	C14	1.366679
O5	C19	1.436102
N6	C15	1.319076
N6	C12	1.331577
N7	C12	1.325962
N7	C16	1.323269
C8	C12	1.516930
C8	C11	1.526162
C8	C9	1.534299
C8	C10	1.532880
C9	H21	1.091660
C9	H22	1.089545
C9	H23	1.091486
C10	H24	1.088922
C10	H26	1.091531
C10	H25	1.091441
C11	H27	1.091389
C11	H29	1.089388
C11	H28	1.089875
C13	H30	1.093515
C13	C18	1.514927
C13	C17	1.513860
C14	C16	1.380929
C14	C15	1.386964
C15	H31	1.084833
C16	H32	1.085355
C17	H35	1.089790
C17	H33	1.089805
C17	H34	1.090656
C18	H38	1.090837
C18	H36	1.090284
C18	H37	1.089948
C19	C20	1.509522
C19	H40	1.092733
C19	H39	1.091893
C20	H42	1.089069
C20	H41	1.090034
C20	H43	1.089214

Total SCF energy

	Value	Units
Total Energy	-1584.17623007	Eh
Nuclear Repulsion	2026.24612263	Eh
Electronic Energy	-3610.42235270	Eh
One Electron Energy	-6200.95814298	Eh
Two Electron Energy	2590.53579029	Eh
Potential Energy	-3163.13625533	Eh
Kinetic Energy	1578.96002526	Eh
Virial Ratio	2.00330357
Dispersion correction	-0.022035859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.36294	15.02334	0.66040
y	10.08154	-10.09649	-0.01495
z	-14.88599	13.50154	-1.38445
μ [Debye]			3.89903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17623007	Eh
Final Single Point Energy	-1584.19826593
Nuclear Repulsion	2026.24612263	Eh
Dispersion correction	-0.022035859	Eh

Report data

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