Tebupirimfos_CONF220_octanol

Title:	Tebupirimfos_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393038
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_CONF220_octanol
S	1.833972	0.547970	1.942838
P	1.943383	0.182020	0.063127
O	3.184692	0.749395	-0.738213
O	0.728963	0.792389	-0.840734
O	1.918106	-1.335791	-0.394565
N	-2.383492	-1.024446	-1.034438
N	-2.600478	0.699087	0.546387
C	-4.498597	-0.766695	0.180078
C	-4.570270	-1.162131	1.660410
C	-4.933478	-1.951280	-0.678078
C	-5.437622	0.417769	-0.076472
C	-3.075451	-0.345519	-0.130156
C	3.879723	1.979572	-0.399232
C	-0.558534	0.401766	-0.591982
C	-1.130882	-0.658238	-1.266310
C	-1.354436	1.072279	0.322402
C	5.214294	1.917114	-1.106144
C	3.053616	3.180992	-0.805829
C	2.107650	-2.459603	0.488734
C	0.786423	-2.977287	0.997779
H	-5.584062	-1.474877	1.917787
H	-4.302006	-0.331020	2.313454
H	-3.900923	-1.995354	1.884812
H	-4.304257	-2.827679	-0.518789
H	-5.957404	-2.230574	-0.422095
H	-4.912946	-1.717573	-1.743304
H	-5.406647	0.736498	-1.120495
H	-5.185116	1.277372	0.544430
H	-6.467476	0.135052	0.150341
H	4.037879	1.987665	0.682808
H	-0.575019	-1.216961	-2.012336
H	-0.975564	1.928660	0.870490
H	5.092229	1.908113	-2.190798
H	5.805688	2.794121	-0.843176
H	5.782047	1.033466	-0.813115
H	2.814030	3.155719	-1.870225
H	3.619157	4.092478	-0.610292
H	2.123511	3.251482	-0.240200
H	2.620570	-3.210421	-0.111038
H	2.767372	-2.183823	1.313257
H	0.124023	-3.263397	0.179928
H	0.963452	-3.863995	1.608458
H	0.278320	-2.240316	1.620299

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	1.918125
P2	O4	1.632278
P2	O5	1.585519
P2	O3	1.582690
O3	C13	1.453035
O4	C14	1.368252
O5	C19	1.441908
N6	C15	1.325483
N6	C12	1.325698
N7	C16	1.319872
N7	C12	1.332108
C8	C9	1.533913
C8	C10	1.526039
C8	C12	1.516238
C8	C11	1.533147
C9	H21	1.091708
C9	H23	1.092082
C9	H22	1.090494
C10	H25	1.091768
C10	H24	1.090581
C10	H26	1.090755
C11	H27	1.092031
C11	H29	1.091775
C11	H28	1.090044
C13	C18	1.513666
C13	H30	1.093567
C13	C17	1.511524
C14	C15	1.380547
C14	C16	1.385332
C15	H31	1.085223
C16	H32	1.085050
C17	H34	1.089973
C17	H35	1.090433
C17	H33	1.091538
C18	H37	1.090357
C18	H38	1.090871
C18	H36	1.091320
C19	C20	1.507569
C19	H39	1.089285
C19	H40	1.091387
C20	H41	1.090648
C20	H43	1.090333
C20	H42	1.091109

Solvation input


CPCM Dielectric	-0.01823562Eh
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	-1584.19618455	Eh
Nuclear Repulsion	2016.97794973	Eh
Electronic Energy	-3601.17413428	Eh
One Electron Energy	-6183.07790505	Eh
Two Electron Energy	2581.90377077	Eh
Potential Energy	-3163.12377380	Eh
Kinetic Energy	1578.92758925	Eh
Virial Ratio	2.00333682
Dispersion correction	-0.021484984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.85433	14.05124	1.19691
y	-4.26221	4.07319	-0.18902
z	-0.21234	-0.23728	-0.44962
μ [Debye]			3.28521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19618455	Eh
Final Single Point Energy	-1584.21766953
CPCM Dielectric	-0.01823562	Eh
Nuclear Repulsion	2016.97794973	Eh
Dispersion correction	-0.021484984	Eh

Report data

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