Tebupirimfos_CONF58_gas

Title:	Tebupirimfos_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393118
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_CONF58_gas
S	1.714631	0.123287	1.830360
P	1.936154	-0.039814	-0.062304
O	3.103625	0.802491	-0.735479
O	0.672304	0.408518	-0.975937
O	2.184991	-1.498372	-0.653178
N	-2.381462	-1.222371	0.113787
N	-2.843311	0.978683	-0.558541
C	-4.691141	-0.408803	0.190942
C	-5.438595	-0.344361	-1.147432
C	-5.187109	0.718725	1.102974
C	-4.954192	-1.756695	0.856717
C	-3.213438	-0.212053	-0.090962
C	3.577370	2.056390	-0.194016
C	-0.627268	0.163594	-0.641839
C	-1.099177	-1.044209	-0.159792
C	-1.566634	1.166942	-0.824356
C	4.894698	2.344003	-0.881479
C	2.554835	3.156707	-0.402780
C	3.103578	-2.401352	-0.019401
C	2.350231	-3.485638	0.713567
H	-6.509901	-0.477317	-0.986856
H	-5.106015	-1.131170	-1.826770
H	-5.286947	0.615935	-1.640067
H	-5.024528	1.696630	0.652253
H	-6.256164	0.604133	1.290839
H	-4.678057	0.702002	2.068265
H	-4.634365	-2.589219	0.231541
H	-6.023179	-1.867607	1.046990
H	-4.432497	-1.845222	1.809632
H	3.743738	1.917881	0.878719
H	-0.440684	-1.890384	0.003497
H	-1.268372	2.139514	-1.204273
H	5.330833	3.255197	-0.472375
H	5.607893	1.534568	-0.728915
H	4.759631	2.487240	-1.954084
H	2.298128	3.262145	-1.457288
H	2.963392	4.106592	-0.057275
H	1.642384	2.971955	0.164322
H	3.720701	-2.813229	-0.818165
H	3.763978	-1.866106	0.668074
H	3.053670	-4.199193	1.142905
H	1.759312	-3.064743	1.526559
H	1.688011	-4.031181	0.041572

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	1.912551
P2	O4	1.622666
P2	O3	1.589223
P2	O5	1.593249
O3	C13	1.445641
O4	C14	1.364000
O5	C19	1.435565
N6	C15	1.323194
N6	C12	1.324707
N7	C12	1.331719
N7	C16	1.317575
C8	C9	1.534303
C8	C11	1.526193
C8	C12	1.517164
C8	C10	1.532679
C9	H23	1.089888
C9	H21	1.091402
C9	H22	1.091411
C10	H24	1.088981
C10	H25	1.091468
C10	H26	1.091421
C11	H27	1.089142
C11	H28	1.091439
C11	H29	1.089977
C13	C18	1.516528
C13	H30	1.094360
C13	C17	1.513499
C14	C16	1.386517
C14	C15	1.383422
C15	H31	1.084568
C16	H32	1.085907
C17	H33	1.089887
C17	H34	1.089545
C17	H35	1.090523
C18	H37	1.090217
C18	H38	1.090094
C18	H36	1.090414
C19	H40	1.093270
C19	H39	1.090187
C19	C20	1.510116
C20	H41	1.090100
C20	H42	1.089630
C20	H43	1.089830

Total SCF energy

	Value	Units
Total Energy	-1584.17688036	Eh
Nuclear Repulsion	1997.83813009	Eh
Electronic Energy	-3582.01501045	Eh
One Electron Energy	-6144.27480036	Eh
Two Electron Energy	2562.25978990	Eh
Potential Energy	-3163.13298045	Eh
Kinetic Energy	1578.95610009	Eh
Virial Ratio	2.00330648
Dispersion correction	-0.020758620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.73580	12.08034	1.34454
y	-0.01306	0.09875	0.08569
z	0.64084	-1.05354	-0.41270
μ [Debye]			3.58155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17688036	Eh
Final Single Point Energy	-1584.19763898
Nuclear Repulsion	1997.83813009	Eh
Dispersion correction	-0.020758620	Eh

Report data

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