Tebupirimfos_CONF137_gas

Title:	Tebupirimfos_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393210
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_CONF137_gas
S	1.715673	-0.884281	1.722299
P	1.838448	-0.310619	-0.098017
O	2.109278	1.230298	-0.375593
O	0.522192	-0.537862	-1.014615
O	2.938296	-1.012382	-1.008839
N	-3.030351	-0.912943	-0.840734
N	-2.444936	0.957773	0.450176
C	-4.809833	0.348660	0.218940
C	-5.522179	0.604673	-1.115257
C	-5.022921	1.540396	1.147545
C	-5.384988	-0.916680	0.866007
C	-3.336535	0.125197	-0.064232
C	3.192567	1.919183	0.293617
C	-0.761290	-0.289715	-0.633128
C	-1.760505	-1.120770	-1.117744
C	-1.165480	0.759683	0.172340
C	3.996191	2.633008	-0.771873
C	2.602550	2.849963	1.331510
C	3.357515	-2.369029	-0.798255
C	4.692415	-2.402554	-0.093842
H	-5.139517	1.503409	-1.602528
H	-6.591394	0.748348	-0.949151
H	-5.395227	-0.232695	-1.800545
H	-4.636760	2.464491	0.718667
H	-6.090528	1.673982	1.331089
H	-4.531668	1.397285	2.109680
H	-5.261175	-1.784821	0.219967
H	-6.451189	-0.786970	1.060351
H	-4.898682	-1.131630	1.819189
H	3.831659	1.186873	0.799155
H	-1.512996	-1.965424	-1.753399
H	-0.457496	1.462724	0.597548
H	3.383109	3.361165	-1.303920
H	4.830438	3.165493	-0.314754
H	4.401410	1.928632	-1.497509
H	1.935421	3.579325	0.870176
H	3.397842	3.395558	1.839775
H	2.046578	2.290772	2.083624
H	2.609088	-2.919842	-0.224252
H	3.418030	-2.818859	-1.789260
H	5.446104	-1.840877	-0.645259
H	4.610642	-1.990284	0.911374
H	5.038672	-3.432736	-0.007433

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	1.912515
P2	O4	1.619976
P2	O5	1.591142
P2	O3	1.588969
O3	C13	1.447729
O4	C14	1.361777
O5	C19	1.435472
N6	C12	1.332081
N6	C15	1.316220
N7	C16	1.324175
N7	C12	1.323914
C8	C9	1.533969
C8	C10	1.525762
C8	C12	1.516815
C8	C11	1.533162
C9	H21	1.091600
C9	H22	1.091538
C9	H23	1.089459
C10	H24	1.089499
C10	H25	1.091475
C10	H26	1.089731
C11	H27	1.089204
C11	H28	1.091503
C11	H29	1.091445
C13	H30	1.095575
C13	C18	1.513834
C13	C17	1.513482
C14	C15	1.387060
C14	C16	1.383251
C15	H31	1.085706
C16	H32	1.084578
C17	H34	1.090168
C17	H35	1.089447
C17	H33	1.090484
C18	H37	1.090182
C18	H36	1.090807
C18	H38	1.089713
C19	H40	1.090000
C19	H39	1.092253
C19	C20	1.509728
C20	H43	1.090246
C20	H42	1.089547
C20	H41	1.089766

Total SCF energy

	Value	Units
Total Energy	-1584.17696023	Eh
Nuclear Repulsion	1987.84569953	Eh
Electronic Energy	-3572.02265976	Eh
One Electron Energy	-6124.27320217	Eh
Two Electron Energy	2552.25054240	Eh
Potential Energy	-3163.14244111	Eh
Kinetic Energy	1578.96548088	Eh
Virial Ratio	2.00330057
Dispersion correction	-0.020506516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.22858	8.67867	1.45009
y	8.25898	-8.19062	0.06836
z	2.05688	-2.54480	-0.48792
μ [Debye]			3.89277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17696023	Eh
Final Single Point Energy	-1584.19746675
Nuclear Repulsion	1987.84569953	Eh
Dispersion correction	-0.020506516	Eh

Report data

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