Tebupirimfos_CONF30_octanol

Title:	Tebupirimfos_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393024
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_CONF30_octanol
S	1.741883	-0.042742	1.841639
P	1.926649	-0.274043	-0.055749
O	1.916204	0.989313	-1.009941
O	0.721202	-1.124067	-0.755924
O	3.188073	-1.092862	-0.563947
N	-2.576053	-0.971520	0.706517
N	-2.471289	0.526822	-1.099186
C	-4.544796	0.387254	0.149957
C	-5.353283	0.158754	-1.132160
C	-4.542604	1.883583	0.486243
C	-5.190674	-0.385888	1.295635
C	-3.112076	-0.053627	-0.086579
C	2.564352	2.277023	-0.804593
C	-0.578207	-0.754810	-0.528884
C	-1.315884	-1.321342	0.491914
C	-1.216290	0.183515	-1.323049
C	1.710092	3.159014	0.079687
C	3.990983	2.135007	-0.319628
C	3.823034	-2.133841	0.206368
C	3.007719	-3.402112	0.254004
H	-5.376267	-0.897293	-1.408908
H	-4.944700	0.717839	-1.973777
H	-6.385271	0.483624	-0.986585
H	-3.982744	2.088432	1.401064
H	-4.104877	2.477889	-0.316227
H	-5.565059	2.233938	0.640128
H	-5.218599	-1.458712	1.101981
H	-6.220109	-0.047602	1.427523
H	-4.670166	-0.232329	2.241265
H	2.577824	2.695066	-1.811999
H	-0.884171	-2.076387	1.140478
H	-0.705532	0.656174	-2.155467
H	1.690399	2.808740	1.110851
H	2.117713	4.170502	0.074498
H	0.685210	3.214597	-0.289132
H	4.048033	1.729590	0.691270
H	4.452881	3.122512	-0.302280
H	4.583691	1.508960	-0.986583
H	4.774549	-2.302499	-0.295035
H	4.032644	-1.760751	1.210561
H	2.770016	-3.766288	-0.745472
H	3.590501	-4.172830	0.759832
H	2.080065	-3.274934	0.812478

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	1.920344
P2	O4	1.632755
P2	O5	1.587426
P2	O3	1.583243
O3	C13	1.456180
O4	C14	1.369804
O5	C19	1.442289
N6	C15	1.325313
N6	C12	1.326216
N7	C16	1.320226
N7	C12	1.331504
C8	C9	1.532869
C8	C10	1.533654
C8	C12	1.517568
C8	C11	1.525610
C9	H22	1.089879
C9	H23	1.091665
C9	H21	1.091949
C10	H25	1.090304
C10	H24	1.091927
C10	H26	1.091716
C11	H27	1.090520
C11	H29	1.090287
C11	H28	1.091590
C13	H30	1.090783
C13	C18	1.513485
C13	C17	1.513149
C14	C15	1.380998
C14	C16	1.385028
C15	H31	1.084944
C16	H32	1.084988
C17	H35	1.090642
C17	H34	1.090546
C17	H33	1.089210
C18	H37	1.090329
C18	H38	1.089985
C18	H36	1.090657
C19	H40	1.091575
C19	C20	1.508482
C19	H39	1.088683
C20	H42	1.090643
C20	H43	1.090234
C20	H41	1.089990

Solvation input


CPCM Dielectric	-0.01853990Eh
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	-1584.19252096	Eh
Nuclear Repulsion	2023.81317983	Eh
Electronic Energy	-3608.00570079	Eh
One Electron Energy	-6197.03301204	Eh
Two Electron Energy	2589.02731125	Eh
Potential Energy	-3163.11170281	Eh
Kinetic Energy	1578.91918186	Eh
Virial Ratio	2.00333984
Dispersion correction	-0.021563965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.58362	13.16829	1.58467
y	7.79293	-7.58108	0.21185
z	1.14552	-1.84844	-0.70292
μ [Debye]			4.43918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19252096	Eh
Final Single Point Energy	-1584.21408492
CPCM Dielectric	-0.0185399	Eh
Nuclear Repulsion	2023.81317983	Eh
Dispersion correction	-0.021563965	Eh

Report data

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