Tebupirimfos_CONF457_octanol

Title:	Tebupirimfos_CONF457_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392959
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_CONF457_octanol
S	1.547721	-1.456610	1.895603
P	1.904005	-0.474237	0.290302
O	2.141572	1.061663	0.566999
O	0.735438	-0.562615	-0.851689
O	3.142957	-0.905501	-0.602200
N	-2.434362	1.140771	-0.760018
N	-2.689546	-0.970510	0.234573
C	-4.627572	0.527352	0.076204
C	-5.308631	0.653642	-1.292741
C	-4.739552	1.860786	0.823449
C	-5.322475	-0.563043	0.886005
C	-3.162248	0.206514	-0.151504
C	2.429993	2.086159	-0.430837
C	-0.579457	-0.305268	-0.580746
C	-1.155734	0.891275	-0.972035
C	-1.407905	-1.233307	0.020632
C	1.640928	3.312233	-0.028761
C	3.921198	2.339818	-0.458969
C	3.401481	-2.289810	-0.931227
C	4.526008	-2.833781	-0.089213
H	-4.855058	1.439770	-1.897339
H	-6.365275	0.898052	-1.166196
H	-5.250894	-0.279880	-1.856292
H	-4.287925	2.678748	0.262458
H	-5.789525	2.110192	0.988263
H	-4.254886	1.815494	1.800942
H	-4.871596	-0.693439	1.870822
H	-5.301582	-1.529224	0.381589
H	-6.369236	-0.292278	1.037214
H	2.093308	1.738505	-1.411149
H	-0.570371	1.651257	-1.480234
H	-1.038721	-2.206905	0.322868
H	0.572359	3.105784	0.032651
H	1.973041	3.696510	0.937154
H	1.785209	4.098827	-0.769587
H	4.140792	3.128185	-1.179638
H	4.482646	1.455505	-0.757691
H	4.282957	2.668048	0.516659
H	2.497761	-2.890343	-0.807474
H	3.658801	-2.297656	-1.989624
H	4.258417	-2.858139	0.966800
H	4.745055	-3.854804	-0.403961
H	5.436093	-2.245447	-0.207342

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	1.915460
P2	O3	1.578603
P2	O5	1.586679
P2	O4	1.636308
O3	C13	1.458923
O4	C14	1.366962
O5	C19	1.446169
N6	C15	1.319882
N6	C12	1.331519
N7	C16	1.325683
N7	C12	1.325854
C8	C10	1.532632
C8	C9	1.534210
C8	C12	1.517222
C8	C11	1.525657
C9	H21	1.090534
C9	H22	1.091900
C9	H23	1.091965
C10	H24	1.089835
C10	H25	1.091701
C10	H26	1.091991
C11	H28	1.090127
C11	H29	1.091736
C11	H27	1.090944
C13	C17	1.512464
C13	C18	1.512887
C13	H30	1.093267
C14	C16	1.381752
C14	C15	1.384528
C15	H31	1.085582
C16	H32	1.084222
C17	H33	1.090061
C17	H34	1.091311
C17	H35	1.090124
C18	H36	1.090462
C18	H37	1.089251
C18	H38	1.091080
C19	H40	1.089256
C19	H39	1.092092
C19	C20	1.506470
C20	H42	1.090658
C20	H43	1.090113
C20	H41	1.089661

Solvation input


CPCM Dielectric	-0.02257948Eh
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	-1584.19516433	Eh
Nuclear Repulsion	2001.52514692	Eh
Electronic Energy	-3585.72031125	Eh
One Electron Energy	-6151.85280520	Eh
Two Electron Energy	2566.13249395	Eh
Potential Energy	-3163.10200820	Eh
Kinetic Energy	1578.90684386	Eh
Virial Ratio	2.00334936
Dispersion correction	-0.021232664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.11108	11.36803	1.25695
y	10.97938	-10.35134	0.62804
z	-5.21785	3.23562	-1.98223
μ [Debye]			6.17587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19516433	Eh
Final Single Point Energy	-1584.216397
CPCM Dielectric	-0.02257948	Eh
Nuclear Repulsion	2001.52514692	Eh
Dispersion correction	-0.021232664	Eh

Report data

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