Tebupirimfos_CONF209_gas

Title:	Tebupirimfos_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393190
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_CONF209_gas
S	1.975154	0.525533	1.900489
P	1.945170	0.164643	0.019382
O	3.176060	0.659298	-0.848889
O	0.722225	0.856966	-0.807797
O	1.805515	-1.356858	-0.429737
N	-2.536867	0.651895	0.741517
N	-2.431892	-0.865701	-1.052033
C	-4.483376	-0.749933	0.232345
C	-5.102077	-0.004502	1.410775
C	-4.451565	-2.253722	0.533027
C	-5.320408	-0.503593	-1.028484
C	-3.064251	-0.284966	-0.033344
C	3.958913	1.828582	-0.514304
C	-0.560199	0.471371	-0.532222
C	-1.290868	1.029897	0.499352
C	-1.192298	-0.493611	-1.300126
C	5.265583	1.696749	-1.266300
C	3.203060	3.094084	-0.866702
C	1.823976	-2.459437	0.490528
C	0.432768	-2.805042	0.965634
H	-6.119343	-0.363871	1.575765
H	-5.149788	1.069191	1.231732
H	-4.537590	-0.156257	2.330144
H	-3.862260	-2.467880	1.426678
H	-5.463688	-2.622461	0.708733
H	-4.025726	-2.815601	-0.297532
H	-5.368497	0.559558	-1.270857
H	-6.342557	-0.853835	-0.874536
H	-4.907400	-1.028705	-1.888787
H	4.152214	1.808254	0.562671
H	-0.861901	1.794825	1.137464
H	-0.677328	-0.965739	-2.130863
H	5.107300	1.712308	-2.345075
H	5.921139	2.528934	-1.010321
H	5.781137	0.772727	-1.006970
H	3.831733	3.962955	-0.670308
H	2.298671	3.204327	-0.269068
H	2.926076	3.107305	-1.921007
H	2.268892	-3.285695	-0.063171
H	2.473523	-2.229485	1.337403
H	-0.233183	-3.035123	0.134561
H	0.478199	-3.682543	1.611578
H	0.000036	-1.989098	1.544448

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	1.915647
P2	O3	1.585455
P2	O5	1.592538
P2	O4	1.630684
O3	C13	1.446385
O4	C14	1.367200
O5	C19	1.436283
N6	C15	1.324403
N6	C12	1.325237
N7	C16	1.317799
N7	C12	1.332238
C8	C10	1.533885
C8	C11	1.533296
C8	C12	1.516806
C8	C9	1.525502
C9	H23	1.089456
C9	H22	1.089564
C9	H21	1.091420
C10	H26	1.089438
C10	H24	1.091676
C10	H25	1.091437
C11	H29	1.089238
C11	H28	1.091402
C11	H27	1.091489
C13	H30	1.094374
C13	C18	1.515584
C13	C17	1.513362
C14	C16	1.385791
C14	C15	1.382018
C15	H31	1.084580
C16	H32	1.085460
C17	H35	1.089433
C17	H33	1.090436
C17	H34	1.089867
C18	H38	1.090162
C18	H36	1.090292
C18	H37	1.089605
C19	C20	1.510175
C19	H39	1.089603
C19	H40	1.091781
C20	H41	1.089546
C20	H43	1.089976
C20	H42	1.090557

Total SCF energy

	Value	Units
Total Energy	-1584.17715810	Eh
Nuclear Repulsion	2025.85478622	Eh
Electronic Energy	-3610.03194432	Eh
One Electron Energy	-6200.31565222	Eh
Two Electron Energy	2590.28370790	Eh
Potential Energy	-3163.14516119	Eh
Kinetic Energy	1578.96800309	Eh
Virial Ratio	2.00329909
Dispersion correction	-0.021964457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.50437	14.36194	0.85757
y	-4.78147	4.59969	-0.18177
z	-0.68014	0.25550	-0.42464
μ [Debye]			2.47585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1771581	Eh
Final Single Point Energy	-1584.19912256
Nuclear Repulsion	2025.85478622	Eh
Dispersion correction	-0.021964457	Eh

Report data

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