Tebupirimfos_CONF218_octanol

Title:	Tebupirimfos_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393041
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_CONF218_octanol
S	1.960837	-0.140980	1.913369
P	1.954477	0.149106	0.016334
O	3.167190	0.945087	-0.619606
O	0.714127	1.048564	-0.546580
O	1.867209	-1.127160	-0.924082
N	-2.449151	-0.546327	-1.236619
N	-2.539245	0.437621	0.894283
C	-4.485015	-0.784686	0.114232
C	-5.001549	-1.537293	-1.108552
C	-5.412277	0.399826	0.408236
C	-4.472671	-1.732018	1.320256
C	-3.073995	-0.268616	-0.100480
C	3.930831	1.958358	0.092792
C	-0.569434	0.598631	-0.388846
C	-1.202845	-0.119287	-1.383547
C	-1.299350	0.869769	0.757016
C	5.206795	2.152339	-0.693238
C	3.124810	3.231612	0.232006
C	1.933107	-2.490989	-0.455588
C	0.559536	-3.034886	-0.157854
H	-6.014863	-1.894261	-0.914739
H	-4.388019	-2.406347	-1.348383
H	-5.040824	-0.903724	-1.995603
H	-5.101052	0.947718	1.297572
H	-5.441739	1.102086	-0.427489
H	-6.431048	0.044753	0.575834
H	-5.476811	-2.120401	1.501909
H	-4.142326	-1.227694	2.228599
H	-3.814599	-2.587091	1.151662
H	4.168551	1.561566	1.083543
H	-0.699981	-0.346160	-2.318053
H	-0.874301	1.454291	1.566215
H	5.762677	1.219442	-0.790360
H	5.007568	2.545423	-1.691467
H	5.846098	2.866156	-0.173700
H	2.813536	3.615292	-0.740619
H	3.736483	3.994720	0.714290
H	2.238807	3.091990	0.852676
H	2.409046	-3.045058	-1.263399
H	2.580482	-2.553965	0.420392
H	0.079381	-2.496486	0.659923
H	-0.089825	-2.995397	-1.032707
H	0.650128	-4.080416	0.140607

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	1.919097
P2	O4	1.632288
P2	O3	1.583881
P2	O5	1.587719
O3	C13	1.455121
O4	C14	1.369251
O5	C19	1.443558
N6	C12	1.326034
N6	C15	1.325605
N7	C16	1.320202
N7	C12	1.332022
C8	C11	1.533651
C8	C9	1.525918
C8	C12	1.517698
C8	C10	1.532750
C9	H22	1.090501
C9	H23	1.090785
C9	H21	1.091694
C10	H26	1.091815
C10	H25	1.092004
C10	H24	1.089938
C11	H28	1.090210
C11	H27	1.091850
C11	H29	1.092077
C13	H30	1.093409
C13	C18	1.513349
C13	C17	1.511144
C14	C15	1.380596
C14	C16	1.385385
C15	H31	1.085194
C16	H32	1.084959
C17	H35	1.090029
C17	H33	1.090291
C17	H34	1.091177
C18	H37	1.090447
C18	H38	1.090746
C18	H36	1.090918
C19	H39	1.089068
C19	C20	1.507039
C19	H40	1.091055
C20	H42	1.090228
C20	H41	1.090496
C20	H43	1.091063

Solvation input


CPCM Dielectric	-0.01821454Eh
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	-1584.19571747	Eh
Nuclear Repulsion	2020.71282939	Eh
Electronic Energy	-3604.90854685	Eh
One Electron Energy	-6190.51591019	Eh
Two Electron Energy	2585.60736333	Eh
Potential Energy	-3163.11008520	Eh
Kinetic Energy	1578.91436773	Eh
Virial Ratio	2.00334492
Dispersion correction	-0.021777238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.46733	14.53473	1.06740
y	-4.01122	3.95646	-0.05476
z	-1.01252	0.48971	-0.52281
μ [Debye]			3.02427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19571747	Eh
Final Single Point Energy	-1584.2174947
CPCM Dielectric	-0.01821454	Eh
Nuclear Repulsion	2020.71282939	Eh
Dispersion correction	-0.021777238	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License