Tebupirimfos_CONF86_octanol

Title:	Tebupirimfos_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392931
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_CONF86_octanol
S	3.503000	-0.181000	1.730272
P	2.073609	0.080787	0.484942
O	2.047307	1.425558	-0.356001
O	0.651844	0.189103	1.256595
O	1.858009	-1.031891	-0.635978
N	-2.862070	-0.439967	1.209317
N	-2.249874	0.252895	-0.943369
C	-4.603246	-0.266271	-0.473415
C	-5.080351	-1.697892	-0.203360
C	-4.794547	0.055675	-1.952297
C	-5.432988	0.710637	0.368635
C	-3.149093	-0.143390	-0.057564
C	3.230582	2.061509	-0.913500
C	-0.604580	0.078423	0.736878
C	-1.608662	-0.337265	1.600535
C	-0.984168	0.371067	-0.559890
C	3.752573	1.274562	-2.096017
C	2.813447	3.467143	-1.278999
C	2.131727	-2.431305	-0.414353
C	1.128958	-3.085460	0.503228
H	-6.127623	-1.804299	-0.493534
H	-4.999903	-1.960560	0.851533
H	-4.504835	-2.427730	-0.776469
H	-4.485927	1.072651	-2.196008
H	-4.236961	-0.624879	-2.596907
H	-5.851011	-0.038319	-2.211255
H	-6.487881	0.638730	0.096271
H	-5.121025	1.744593	0.206971
H	-5.349723	0.497206	1.434608
H	3.989786	2.096664	-0.127118
H	-1.377571	-0.582277	2.632600
H	-0.284322	0.715680	-1.311803
H	2.984058	1.145021	-2.859670
H	4.586044	1.814193	-2.547023
H	4.125691	0.291616	-1.806235
H	2.048327	3.466801	-2.057257
H	3.676199	4.015817	-1.656681
H	2.430072	4.008084	-0.413639
H	2.097456	-2.876501	-1.407163
H	3.147977	-2.539992	-0.030687
H	1.333884	-4.156444	0.536966
H	1.195275	-2.710234	1.525163
H	0.107678	-2.954986	0.144211

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	1.913776
P2	O5	1.594051
P2	O4	1.621295
P2	O3	1.586281
O3	C13	1.454434
O4	C14	1.364169
O5	C19	1.443052
N6	C12	1.332414
N6	C15	1.317054
N7	C16	1.327792
N7	C12	1.322984
C8	C12	1.517430
C8	C9	1.533003
C8	C10	1.525561
C8	C11	1.533581
C9	H21	1.091926
C9	H23	1.091941
C9	H22	1.090076
C10	H26	1.091792
C10	H24	1.090358
C10	H25	1.090678
C11	H27	1.091857
C11	H28	1.092026
C11	H29	1.090314
C13	C18	1.511092
C13	H30	1.093628
C13	C17	1.513310
C14	C16	1.382510
C14	C15	1.388121
C15	H31	1.085630
C16	H32	1.083474
C17	H35	1.090584
C17	H34	1.090542
C17	H33	1.091129
C18	H38	1.090157
C18	H37	1.089967
C18	H36	1.091373
C19	C20	1.508449
C19	H39	1.088598
C19	H40	1.091685
C20	H43	1.090380
C20	H41	1.090935
C20	H42	1.090662

Solvation input


CPCM Dielectric	-0.01913815Eh
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	-1584.19503842	Eh
Nuclear Repulsion	2008.31828519	Eh
Electronic Energy	-3592.51332361	Eh
One Electron Energy	-6165.33447256	Eh
Two Electron Energy	2572.82114895	Eh
Potential Energy	-3163.09706023	Eh
Kinetic Energy	1578.90202182	Eh
Virial Ratio	2.00335234
Dispersion correction	-0.021489152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.09520	18.57014	0.47494
y	-1.34582	1.04756	-0.29826
z	-15.02196	13.69854	-1.32342
μ [Debye]			3.65345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19503842	Eh
Final Single Point Energy	-1584.21652757
CPCM Dielectric	-0.01913815	Eh
Nuclear Repulsion	2008.31828519	Eh
Dispersion correction	-0.021489152	Eh

Report data

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