Tebupirimfos_CONF404_gas

Title:	Tebupirimfos_CONF404_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393137
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_CONF404_gas
S	1.870713	-0.310430	2.332553
P	2.029327	-0.523081	0.445667
O	2.032154	0.807142	-0.442438
O	0.843062	-1.366804	-0.300191
O	3.292967	-1.361275	-0.013570
N	-2.208452	0.290152	-1.265744
N	-2.505937	-0.669201	0.860170
C	-4.339731	0.603397	-0.152843
C	-4.227525	2.132212	-0.213805
C	-5.084404	0.195293	1.115214
C	-5.106511	0.101042	-1.381903
C	-2.935265	0.031454	-0.179743
C	2.073945	2.148120	0.097713
C	-0.438044	-0.892465	-0.250824
C	-0.972297	-0.165451	-1.301717
C	-1.264990	-1.129295	0.831702
C	2.845393	2.993060	-0.893336
C	0.661767	2.644747	0.327443
C	3.602514	-1.670244	-1.382429
C	3.332453	-3.127219	-1.674078
H	-3.680436	2.523744	0.645877
H	-5.221265	2.583730	-0.206540
H	-3.714860	2.456024	-1.119013
H	-4.582100	0.549093	2.014802
H	-6.089349	0.620809	1.100511
H	-5.178857	-0.887001	1.199865
H	-6.112355	0.524517	-1.394002
H	-5.206306	-0.985784	-1.370333
H	-4.606876	0.385640	-2.306845
H	2.605441	2.121626	1.052966
H	-0.380892	0.047306	-2.186767
H	-0.917220	-1.698263	1.687001
H	3.848547	2.599794	-1.055771
H	2.333415	3.043145	-1.855114
H	2.942571	4.009887	-0.513228
H	0.686329	3.662243	0.718538
H	0.139814	2.024088	1.055540
H	0.086720	2.654508	-0.599333
H	3.048986	-1.025485	-2.067959
H	4.660701	-1.439910	-1.505702
H	3.644591	-3.357904	-2.693134
H	3.890202	-3.774077	-0.998578
H	2.274005	-3.364049	-1.584173

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	1.905444
P2	O5	1.584378
P2	O4	1.635664
P2	O3	1.599447
O3	C13	1.446282
O4	C14	1.366992
O5	C19	1.437030
N6	C12	1.332134
N6	C15	1.317933
N7	C12	1.325390
N7	C16	1.323800
C8	C10	1.526124
C8	C9	1.534139
C8	C12	1.516696
C8	C11	1.533265
C9	H22	1.091531
C9	H23	1.089533
C9	H21	1.091630
C10	H25	1.091419
C10	H24	1.089377
C10	H26	1.089701
C11	H28	1.091459
C11	H27	1.091421
C11	H29	1.089105
C13	H30	1.093480
C13	C18	1.514484
C13	C17	1.513682
C14	C15	1.385046
C14	C16	1.382675
C15	H31	1.085513
C16	H32	1.084530
C17	H35	1.089891
C17	H33	1.089661
C17	H34	1.090709
C18	H38	1.090728
C18	H36	1.090347
C18	H37	1.089852
C19	C20	1.510221
C19	H40	1.089959
C19	H39	1.091814
C20	H41	1.090468
C20	H43	1.088340
C20	H42	1.088949

Total SCF energy

	Value	Units
Total Energy	-1584.17520793	Eh
Nuclear Repulsion	2036.13398686	Eh
Electronic Energy	-3620.30919480	Eh
One Electron Energy	-6220.76001034	Eh
Two Electron Energy	2600.45081554	Eh
Potential Energy	-3163.13973572	Eh
Kinetic Energy	1578.96452778	Eh
Virial Ratio	2.00330006
Dispersion correction	-0.022393262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.20634	16.92938	0.72304
y	13.05494	-12.61856	0.43638
z	-11.58777	10.23911	-1.34866
μ [Debye]			4.04465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17520793	Eh
Final Single Point Energy	-1584.1976012
Nuclear Repulsion	2036.13398686	Eh
Dispersion correction	-0.022393262	Eh

Report data

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