Tebupirimfos_CONF359_gas

Title:	Tebupirimfos_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393152
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_CONF359_gas
S	1.961231	0.358993	2.334250
P	2.006534	-0.318858	0.555805
O	1.902322	0.746135	-0.633706
O	0.801073	-1.323185	0.109193
O	3.266138	-1.231477	0.243012
N	-2.567319	-0.430003	1.069685
N	-2.281594	-0.011932	-1.225824
C	-4.452226	0.436002	-0.240087
C	-5.158325	-0.425725	-1.294063
C	-4.446863	1.897725	-0.705476
C	-5.194905	0.325672	1.088282
C	-3.014384	-0.032946	-0.112953
C	2.283873	2.130812	-0.491128
C	-0.485326	-0.859606	0.047814
C	-1.310203	-0.837923	1.156606
C	-1.030449	-0.418570	-1.147594
C	3.793880	2.260776	-0.467612
C	1.641888	2.869336	-1.646060
C	3.455964	-1.942690	-0.989911
C	3.218017	-3.421040	-0.790056
H	-4.662034	-0.358054	-2.261200
H	-6.190851	-0.094173	-1.417898
H	-5.182963	-1.475907	-0.997583
H	-3.959178	2.545639	0.025041
H	-3.930045	2.009315	-1.658066
H	-5.470661	2.254527	-0.831561
H	-5.226402	-0.701027	1.451878
H	-6.223322	0.668515	0.960513
H	-4.732378	0.932350	1.865926
H	1.874152	2.496987	0.454893
H	-0.949491	-1.157848	2.128338
H	-0.437480	-0.403316	-2.056581
H	4.239497	1.850587	-1.374982
H	4.074815	3.311950	-0.400787
H	4.225889	1.753043	0.395014
H	2.032557	2.525095	-2.604466
H	1.849465	3.935942	-1.563514
H	0.559906	2.738244	-1.646957
H	2.812433	-1.546241	-1.778544
H	4.487475	-1.751824	-1.287030
H	3.444267	-3.956086	-1.712790
H	3.859419	-3.819843	-0.005211
H	2.181970	-3.626558	-0.526717

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	1.903786
P2	O5	1.586605
P2	O4	1.631340
P2	O3	1.600002
O3	C13	1.443343
O4	C14	1.368757
O5	C19	1.435952
N6	C15	1.324498
N6	C12	1.325200
N7	C12	1.332631
N7	C16	1.317892
C8	C12	1.517717
C8	C10	1.534031
C8	C11	1.525880
C8	C9	1.533628
C9	H22	1.091500
C9	H21	1.089146
C9	H23	1.091508
C10	H25	1.089487
C10	H26	1.091498
C10	H24	1.091460
C11	H29	1.089367
C11	H28	1.091562
C11	H27	1.089635
C13	H30	1.094034
C13	C17	1.515772
C13	C18	1.513747
C14	C15	1.382140
C14	C16	1.385883
C15	H31	1.084771
C16	H32	1.085404
C17	H34	1.090118
C17	H35	1.090206
C17	H33	1.090940
C18	H38	1.089895
C18	H37	1.089748
C18	H36	1.090718
C19	H40	1.090286
C19	H39	1.092358
C19	C20	1.510655
C20	H43	1.088567
C20	H41	1.090368
C20	H42	1.089230

Total SCF energy

	Value	Units
Total Energy	-1584.17622167	Eh
Nuclear Repulsion	2017.55368060	Eh
Electronic Energy	-3601.72990227	Eh
One Electron Energy	-6183.60932847	Eh
Two Electron Energy	2581.87942620	Eh
Potential Energy	-3163.13114628	Eh
Kinetic Energy	1578.95492461	Eh
Virial Ratio	2.00330681
Dispersion correction	-0.021378199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.23682	14.05395	0.81713
y	7.97098	-7.93993	0.03104
z	-14.70410	13.26251	-1.44158
μ [Debye]			4.21267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17622167	Eh
Final Single Point Energy	-1584.19759987
Nuclear Repulsion	2017.5536806	Eh
Dispersion correction	-0.021378199	Eh

Report data

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