Tebupirimfos_CONF298_octanol

Title:	Tebupirimfos_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393026
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_CONF298_octanol
S	1.900469	0.551394	1.921488
P	1.819393	0.462518	0.004423
O	2.867678	1.302804	-0.832847
O	0.517370	1.136920	-0.695700
O	1.866353	-1.000133	-0.625452
N	-2.665541	0.479362	0.880265
N	-2.570154	-0.663082	-1.171336
C	-4.574364	-0.869729	0.232050
C	-5.521239	0.291977	0.552313
C	-4.482445	-1.799747	1.448263
C	-5.121768	-1.650837	-0.958839
C	-3.188242	-0.319477	-0.048808
C	4.279823	1.325184	-0.473398
C	-0.732542	0.631807	-0.457251
C	-1.451065	0.957939	0.681965
C	-1.345655	-0.198073	-1.374593
C	5.066131	1.032905	-1.730078
C	4.588652	2.674210	0.134191
C	1.857052	-2.227597	0.134188
C	0.457156	-2.705951	0.420923
H	-6.523496	-0.089350	0.759324
H	-5.599458	0.986832	-0.286586
H	-5.192995	0.855358	1.425797
H	-5.468365	-2.205083	1.685640
H	-3.816123	-2.644193	1.258819
H	-4.117088	-1.275018	2.331886
H	-5.203568	-1.030665	-1.852632
H	-6.121705	-2.019935	-0.723012
H	-4.503918	-2.513644	-1.208688
H	4.475917	0.541537	0.264843
H	-1.040800	1.623224	1.434247
H	-0.843564	-0.481582	-2.294594
H	4.813193	0.054154	-2.138786
H	4.888717	1.787823	-2.497689
H	6.132237	1.031942	-1.501412
H	5.641233	2.721298	0.415452
H	3.996278	2.847560	1.033131
H	4.391960	3.481810	-0.572927
H	2.395642	-2.944321	-0.485344
H	2.422610	-2.091485	1.057405
H	-0.114606	-2.858567	-0.494974
H	0.513704	-3.664920	0.939192
H	-0.087950	-2.014536	1.065078

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	1.920836
P2	O5	1.593203
P2	O3	1.583036
P2	O4	1.624886
O3	C13	1.457346
O4	C14	1.369042
O5	C19	1.443540
N6	C15	1.320345
N6	C12	1.332117
N7	C12	1.326713
N7	C16	1.325498
C8	C10	1.533805
C8	C11	1.525778
C8	C12	1.517561
C8	C9	1.532547
C9	H22	1.092105
C9	H23	1.090008
C9	H21	1.092146
C10	H26	1.090695
C10	H24	1.092100
C10	H25	1.092228
C11	H29	1.090229
C11	H27	1.090949
C11	H28	1.091660
C13	C18	1.511427
C13	C17	1.510944
C13	H30	1.094329
C14	C15	1.385803
C14	C16	1.380625
C15	H31	1.084827
C16	H32	1.085760
C17	H34	1.091148
C17	H35	1.090354
C17	H33	1.090401
C18	H38	1.091293
C18	H36	1.090528
C18	H37	1.090436
C19	H39	1.089767
C19	H40	1.091197
C19	C20	1.506900
C20	H41	1.090445
C20	H42	1.091523
C20	H43	1.090931

Solvation input


CPCM Dielectric	-0.01919343Eh
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	-1584.19516977	Eh
Nuclear Repulsion	2014.82328696	Eh
Electronic Energy	-3599.01845674	Eh
One Electron Energy	-6178.59656878	Eh
Two Electron Energy	2579.57811204	Eh
Potential Energy	-3163.10267510	Eh
Kinetic Energy	1578.90750532	Eh
Virial Ratio	2.00334894
Dispersion correction	-0.021923945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83144	11.23416	1.40272
y	-10.22945	9.30324	-0.92621
z	-0.81459	0.23191	-0.58267
μ [Debye]			4.52199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19516977	Eh
Final Single Point Energy	-1584.21709372
CPCM Dielectric	-0.01919343	Eh
Nuclear Repulsion	2014.82328696	Eh
Dispersion correction	-0.021923945	Eh

Report data

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