Tebupirimfos_CONF393_gas

Title:	Tebupirimfos_CONF393_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393144
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_CONF393_gas
S	3.499070	-0.672577	1.578205
P	1.890954	-0.327077	0.615527
O	1.594555	1.162173	0.142670
O	0.556507	-0.635703	1.490056
O	1.655223	-1.150062	-0.736654
N	-2.579877	-1.199312	-0.218123
N	-2.557653	0.984134	0.649991
C	-4.518666	0.258823	-0.578365
C	-4.453260	1.499900	-1.476370
C	-5.465122	0.533045	0.597314
C	-5.035656	-0.928908	-1.385519
C	-3.133836	-0.011796	-0.021386
C	2.633687	2.102991	-0.204019
C	-0.688613	-0.420859	0.961000
C	-1.366392	-1.404941	0.269351
C	-1.348704	0.785900	1.134821
C	3.232947	1.764579	-1.554424
C	1.992831	3.474036	-0.172355
C	2.204490	-2.459224	-0.942934
C	3.450231	-2.385484	-1.793484
H	-3.794873	1.336497	-2.331462
H	-4.088217	2.367784	-0.929036
H	-5.445995	1.734658	-1.864362
H	-5.126860	1.381967	1.190451
H	-6.467775	0.755681	0.227847
H	-5.540105	-0.333943	1.256071
H	-6.031506	-0.703234	-1.770817
H	-5.105378	-1.832525	-0.781170
H	-4.390643	-1.153962	-2.234659
H	3.410624	2.043145	0.564449
H	-0.926213	-2.384455	0.111652
H	-0.884817	1.599611	1.682515
H	3.974994	2.515912	-1.825403
H	3.738289	0.799083	-1.541796
H	2.468037	1.745929	-2.331042
H	1.200487	3.559314	-0.916755
H	2.741764	4.235749	-0.387880
H	1.569440	3.690707	0.808016
H	2.424569	-2.941903	0.012286
H	1.422397	-3.035291	-1.438780
H	3.250014	-1.894558	-2.745821
H	4.242007	-1.844942	-1.275488
H	3.813097	-3.392196	-2.003079

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	1.905822
P2	O4	1.625054
P2	O5	1.600396
P2	O3	1.590381
O3	C13	1.443997
O4	C14	1.369811
O5	C19	1.434626
N6	C12	1.325055
N6	C15	1.323805
N7	C16	1.317541
N7	C12	1.332145
C8	C10	1.534014
C8	C9	1.533285
C8	C12	1.516975
C8	C11	1.526264
C9	H22	1.089061
C9	H21	1.091493
C9	H23	1.091408
C10	H24	1.089450
C10	H25	1.091506
C10	H26	1.091445
C11	H29	1.089830
C11	H27	1.091376
C11	H28	1.089322
C13	C18	1.513758
C13	H30	1.094420
C13	C17	1.515661
C14	C15	1.380645
C14	C16	1.386435
C15	H31	1.085391
C16	H32	1.085028
C17	H34	1.089822
C17	H33	1.090213
C17	H35	1.090216
C18	H38	1.089648
C18	H37	1.089752
C18	H36	1.090510
C19	H39	1.092639
C19	C20	1.510213
C19	H40	1.090590
C20	H42	1.089686
C20	H43	1.090445
C20	H41	1.089973

Total SCF energy

	Value	Units
Total Energy	-1584.17506152	Eh
Nuclear Repulsion	2016.10255055	Eh
Electronic Energy	-3600.27761207	Eh
One Electron Energy	-6180.63510114	Eh
Two Electron Energy	2580.35748907	Eh
Potential Energy	-3163.13864865	Eh
Kinetic Energy	1578.96358713	Eh
Virial Ratio	2.00330057
Dispersion correction	-0.021371335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.20794	14.62334	0.41540
y	8.21221	-8.00132	0.21089
z	-18.56550	17.59715	-0.96834
μ [Debye]			2.73136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17506152	Eh
Final Single Point Energy	-1584.19643285
Nuclear Repulsion	2016.10255055	Eh
Dispersion correction	-0.021371335	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License