Tebupirimfos_CONF310_octanol

Title:	Tebupirimfos_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393016
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_CONF310_octanol
S	1.417789	-1.219710	1.953479
P	1.935977	-0.360391	0.324739
O	2.392454	1.142760	0.502500
O	0.765732	-0.315961	-0.818835
O	3.115975	-0.993380	-0.526047
N	-2.787758	-0.634582	-1.156575
N	-2.359684	0.874547	0.585719
C	-4.673686	0.351916	0.066160
C	-5.024602	1.840799	0.146899
C	-4.986966	-0.315615	1.411769
C	-5.513226	-0.301312	-1.028582
C	-3.188013	0.188831	-0.197414
C	2.765675	2.010107	-0.616108
C	-0.558694	-0.126147	-0.561935
C	-1.485993	-0.796606	-1.336075
C	-1.059143	0.729381	0.409311
C	1.878691	3.232048	-0.556445
C	4.237151	2.327629	-0.487666
C	3.198601	-2.412014	-0.794190
C	4.243051	-3.051137	0.083126
H	-6.092156	1.960869	0.340457
H	-4.800553	2.358677	-0.788029
H	-4.484933	2.345618	0.947413
H	-4.422342	0.137595	2.227716
H	-6.048790	-0.213596	1.645392
H	-4.753683	-1.382235	1.393599
H	-6.572875	-0.154532	-0.810636
H	-5.337807	-1.374739	-1.099923
H	-5.316703	0.133897	-2.009780
H	2.590655	1.486690	-1.559446
H	-1.165706	-1.473556	-2.121970
H	-0.409486	1.312531	1.053425
H	2.012210	3.776939	0.379584
H	2.131499	3.905084	-1.376234
H	0.825225	2.968703	-0.659424
H	4.846882	1.425260	-0.536117
H	4.452978	2.844764	0.448409
H	4.541982	2.977235	-1.308795
H	2.225099	-2.887053	-0.655721
H	3.459444	-2.497945	-1.848414
H	5.216994	-2.578610	-0.047246
H	3.966989	-2.999636	1.136133
H	4.343289	-4.102882	-0.187452

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	1.913045
P2	O4	1.636829
P2	O3	1.580960
P2	O5	1.586476
O3	C13	1.463854
O4	C14	1.362399
O5	C19	1.446116
N6	C15	1.324033
N6	C12	1.325972
N7	C16	1.320454
N7	C12	1.330275
C8	C12	1.517660
C8	C9	1.531807
C8	C10	1.534407
C8	C11	1.526432
C9	H22	1.092010
C9	H21	1.091583
C9	H23	1.089453
C10	H26	1.091984
C10	H25	1.091997
C10	H24	1.090857
C11	H29	1.091228
C11	H27	1.091742
C11	H28	1.090003
C13	C17	1.511106
C13	H30	1.092924
C13	C18	1.510814
C14	C15	1.381554
C14	C16	1.387695
C15	H31	1.085576
C16	H32	1.084897
C17	H33	1.091276
C17	H34	1.090387
C17	H35	1.090755
C18	H37	1.090984
C18	H36	1.090133
C18	H38	1.090487
C19	H40	1.089409
C19	H39	1.092036
C19	C20	1.506332
C20	H41	1.090341
C20	H42	1.089810
C20	H43	1.090609

Solvation input


CPCM Dielectric	-0.02170413Eh
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	-1584.19586346	Eh
Nuclear Repulsion	1997.91248650	Eh
Electronic Energy	-3582.10834996	Eh
One Electron Energy	-6144.67457819	Eh
Two Electron Energy	2562.56622822	Eh
Potential Energy	-3163.09660429	Eh
Kinetic Energy	1578.90074083	Eh
Virial Ratio	2.00335368
Dispersion correction	-0.021016124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13154	11.54699	1.41545
y	7.66102	-7.30747	0.35354
z	-5.73393	3.79455	-1.93938
μ [Debye]			6.16860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19586346	Eh
Final Single Point Energy	-1584.21687958
CPCM Dielectric	-0.02170413	Eh
Nuclear Repulsion	1997.9124865	Eh
Dispersion correction	-0.021016124	Eh

Report data

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