Tebupirimfos_CONF225_gas

Title:	Tebupirimfos_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393174
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_CONF225_gas
S	1.987459	0.313266	1.937771
P	1.990660	0.200960	0.025333
O	3.207439	0.856648	-0.750209
O	0.749659	0.944948	-0.726208
O	1.917653	-1.252353	-0.620785
N	-2.501389	0.582925	0.812936
N	-2.389663	-0.789691	-1.092812
C	-4.448040	-0.771474	0.189242
C	-5.278234	-0.425134	-1.052940
C	-5.070826	-0.116777	1.418585
C	-4.423190	-2.293819	0.375156
C	-3.026293	-0.290729	-0.034349
C	3.974861	1.962859	-0.225091
C	-0.525690	0.518509	-0.475275
C	-1.257826	0.985212	0.600376
C	-1.152299	-0.390861	-1.312731
C	5.252111	2.011340	-1.035946
C	3.177623	3.249697	-0.302232
C	1.987250	-2.465679	0.143776
C	0.614606	-2.925858	0.575115
H	-5.317493	0.653547	-1.215280
H	-6.303720	-0.778154	-0.929669
H	-4.865274	-0.887532	-1.948641
H	-5.108782	0.968225	1.326107
H	-6.092363	-0.479418	1.547045
H	-4.515294	-0.346540	2.327388
H	-5.437966	-2.670898	0.515407
H	-3.841600	-2.577173	1.254568
H	-3.993094	-2.793132	-0.492368
H	4.209964	1.743963	0.821001
H	-0.832541	1.697647	1.298865
H	-0.635951	-0.796037	-2.177262
H	5.901812	2.797438	-0.651797
H	5.795045	1.068804	-0.976840
H	5.046971	2.226255	-2.085230
H	3.792098	4.083406	0.037868
H	2.294175	3.215299	0.335041
H	2.860427	3.456166	-1.324746
H	2.458043	-3.193199	-0.517365
H	2.636031	-2.325796	1.010812
H	0.699105	-3.878728	1.098956
H	0.155347	-2.210906	1.257773
H	-0.049053	-3.070636	-0.277133

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	1.915735
P2	O4	1.630465
P2	O3	1.584911
P2	O5	1.592142
O3	C13	1.445126
O4	C14	1.367967
O5	C19	1.435812
N6	C15	1.324185
N6	C12	1.325401
N7	C12	1.332143
N7	C16	1.318522
C8	C9	1.533685
C8	C11	1.533857
C8	C12	1.517390
C8	C10	1.525705
C9	H21	1.091535
C9	H22	1.091531
C9	H23	1.089325
C10	H26	1.089647
C10	H24	1.089597
C10	H25	1.091581
C11	H28	1.091743
C11	H27	1.091618
C11	H29	1.089447
C13	C18	1.515748
C13	H30	1.094302
C13	C17	1.513672
C14	C15	1.382339
C14	C16	1.385974
C15	H31	1.084582
C16	H32	1.085448
C17	H33	1.089785
C17	H34	1.089332
C17	H35	1.090536
C18	H36	1.090100
C18	H37	1.089853
C18	H38	1.090311
C19	C20	1.510619
C19	H39	1.089972
C19	H40	1.091895
C20	H43	1.089831
C20	H42	1.089999
C20	H41	1.090647

Total SCF energy

	Value	Units
Total Energy	-1584.17729750	Eh
Nuclear Repulsion	2023.99901712	Eh
Electronic Energy	-3608.17631461	Eh
One Electron Energy	-6196.61781712	Eh
Two Electron Energy	2588.44150251	Eh
Potential Energy	-3163.13888409	Eh
Kinetic Energy	1578.96158660	Eh
Virial Ratio	2.00330325
Dispersion correction	-0.021828354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.36337	14.25642	0.89304
y	-4.45414	4.33524	-0.11891
z	-0.67350	0.25520	-0.41830
μ [Debye]			2.52476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1772975	Eh
Final Single Point Energy	-1584.19912585
Nuclear Repulsion	2023.99901712	Eh
Dispersion correction	-0.021828354	Eh

Report data

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