Tebupirimfos_CONF363_octanol

Title:	Tebupirimfos_CONF363_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392999
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_CONF363_octanol
S	1.768626	0.381910	2.359607
P	1.936567	-0.298401	0.578800
O	1.893181	0.761684	-0.607327
O	0.763281	-1.308710	0.069557
O	3.215820	-1.210704	0.387988
N	-2.650340	-0.620732	1.022728
N	-2.320605	0.075319	-1.195849
C	-4.514521	0.396976	-0.210333
C	-5.208376	-0.348989	-1.356205
C	-4.509797	1.899882	-0.515679
C	-5.281262	0.150675	1.085161
C	-3.077829	-0.082833	-0.111300
C	2.400294	2.118448	-0.508549
C	-0.535100	-0.876017	0.012293
C	-1.386522	-1.014996	1.090152
C	-1.060652	-0.314544	-1.139629
C	3.913354	2.113744	-0.484427
C	1.828485	2.862949	-1.693168
C	3.584020	-1.850869	-0.858253
C	3.251396	-3.321246	-0.825345
H	-4.717263	-0.170463	-2.312895
H	-6.243885	-0.014905	-1.446651
H	-5.224822	-1.426957	-1.182277
H	-4.019798	2.469630	0.276603
H	-3.999585	2.120880	-1.453557
H	-5.534417	2.267362	-0.600214
H	-5.332350	-0.908864	1.338580
H	-6.305692	0.511838	0.975678
H	-4.837492	0.674073	1.932757
H	2.016157	2.551393	0.419148
H	-1.048043	-1.464583	2.017588
H	-0.454278	-0.192782	-2.031348
H	4.322467	1.625190	-1.370476
H	4.280483	3.140317	-0.466098
H	4.308034	1.615072	0.402053
H	2.128365	3.909838	-1.645769
H	0.738244	2.829551	-1.695844
H	2.191305	2.452150	-2.636918
H	3.106359	-1.355378	-1.705424
H	4.658226	-1.696752	-0.952967
H	3.712849	-3.816144	0.029436
H	2.177246	-3.499928	-0.794399
H	3.640086	-3.791184	-1.729755

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	1.913714
P2	O5	1.582781
P2	O4	1.629924
P2	O3	1.591402
O3	C13	1.451802
O4	C14	1.369779
O5	C19	1.448620
N6	C12	1.325934
N6	C15	1.325604
N7	C12	1.332159
N7	C16	1.320089
C8	C12	1.517929
C8	C11	1.525405
C8	C10	1.533618
C8	C9	1.533271
C9	H21	1.090101
C9	H23	1.092033
C9	H22	1.091820
C10	H25	1.090308
C10	H26	1.091803
C10	H24	1.091981
C11	H29	1.090549
C11	H28	1.091734
C11	H27	1.090621
C13	H30	1.093446
C13	C17	1.513260
C13	C18	1.511479
C14	C15	1.380585
C14	C16	1.385056
C15	H31	1.084820
C16	H32	1.085209
C17	H34	1.090400
C17	H35	1.091005
C17	H33	1.091394
C18	H37	1.090756
C18	H36	1.090024
C18	H38	1.091356
C19	H40	1.089331
C19	H39	1.091499
C19	C20	1.507889
C20	H42	1.089350
C20	H43	1.090816
C20	H41	1.090190

Solvation input


CPCM Dielectric	-0.02084370Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19683580	Eh
Nuclear Repulsion	2013.04814636	Eh
Electronic Energy	-3597.24498216	Eh
One Electron Energy	-6174.98826726	Eh
Two Electron Energy	2577.74328510	Eh
Potential Energy	-3163.10331266	Eh
Kinetic Energy	1578.90647687	Eh
Virial Ratio	2.00335065
Dispersion correction	-0.021395077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.72349	12.99055	1.26706
y	7.83541	-7.72522	0.11018
z	-14.82165	12.66112	-2.16053
μ [Debye]			6.37251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1968358	Eh
Final Single Point Energy	-1584.21823087
CPCM Dielectric	-0.0208437	Eh
Nuclear Repulsion	2013.04814636	Eh
Dispersion correction	-0.021395077	Eh

Report data

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