Tebupirimfos_CONF106_octanol

Title:	Tebupirimfos_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393099
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_CONF106_octanol
S	1.808692	-0.365929	2.000784
P	1.865883	-0.379241	0.083877
O	1.992713	1.012109	-0.667268
O	0.547834	-0.978959	-0.653576
O	2.983067	-1.258222	-0.617042
N	-2.418998	0.872946	0.336967
N	-3.026054	-1.100870	-0.768999
C	-4.781659	0.424252	0.032577
C	-5.720877	-0.569375	-0.643829
C	-5.000603	1.817039	-0.569026
C	-5.089399	0.469268	1.534085
C	-3.326395	0.033158	-0.150311
C	2.754150	2.139496	-0.146582
C	-0.739666	-0.589623	-0.436373
C	-1.138894	0.578269	0.198828
C	-1.747028	-1.412602	-0.907145
C	4.237446	1.881157	-0.291458
C	2.287389	3.354079	-0.914913
C	3.432849	-2.533279	-0.101329
C	4.912485	-2.470461	0.170478
H	-5.620733	-1.575974	-0.236864
H	-5.551970	-0.627389	-1.719970
H	-6.754790	-0.253893	-0.490801
H	-4.782604	1.831125	-1.638966
H	-6.041365	2.121077	-0.440891
H	-4.373500	2.567922	-0.088481
H	-6.127885	0.766055	1.694733
H	-4.454813	1.186345	2.055573
H	-4.949442	-0.507080	2.002878
H	2.498140	2.254960	0.910127
H	-0.434356	1.295351	0.603324
H	-1.506376	-2.342714	-1.412600
H	4.791654	2.759732	0.040722
H	4.571108	1.041220	0.319403
H	4.507845	1.685573	-1.330114
H	2.523845	3.274235	-1.977133
H	2.788641	4.240520	-0.525489
H	1.213179	3.507822	-0.807299
H	2.882667	-2.793139	0.805086
H	3.196220	-3.276641	-0.862406
H	5.260264	-3.453617	0.489863
H	5.473520	-2.192789	-0.722479
H	5.143847	-1.760370	0.964918

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	1.917806
P2	O4	1.625039
P2	O3	1.586241
P2	O5	1.584927
O3	C13	1.456675
O4	C14	1.362504
O5	C19	1.447078
N6	C15	1.320827
N6	C12	1.328929
N7	C16	1.323695
N7	C12	1.326273
C8	C10	1.532879
C8	C11	1.533381
C8	C12	1.517958
C8	C9	1.525434
C9	H23	1.091752
C9	H22	1.090860
C9	H21	1.090363
C10	H24	1.092014
C10	H25	1.091807
C10	H26	1.089957
C11	H28	1.090343
C11	H27	1.091945
C11	H29	1.092067
C13	C17	1.512579
C13	H30	1.093392
C13	C18	1.511096
C14	C16	1.383365
C14	C15	1.388105
C15	H31	1.083604
C16	H32	1.085590
C17	H34	1.090860
C17	H33	1.090589
C17	H35	1.090951
C18	H36	1.091145
C18	H38	1.090479
C18	H37	1.090267
C19	C20	1.505705
C19	H40	1.089871
C19	H39	1.091703
C20	H43	1.090363
C20	H41	1.090666
C20	H42	1.090520

Solvation input


CPCM Dielectric	-0.01910064Eh
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	-1584.19569215	Eh
Nuclear Repulsion	1985.56337207	Eh
Electronic Energy	-3569.75906422	Eh
One Electron Energy	-6120.15751628	Eh
Two Electron Energy	2550.39845206	Eh
Potential Energy	-3163.09873588	Eh
Kinetic Energy	1578.90304374	Eh
Virial Ratio	2.00335210
Dispersion correction	-0.020421296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.25064	8.91277	1.66213
y	9.40765	-9.31462	0.09303
z	-2.42199	1.79765	-0.62434
μ [Debye]			4.51921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19569215	Eh
Final Single Point Energy	-1584.21611344
CPCM Dielectric	-0.01910064	Eh
Nuclear Repulsion	1985.56337207	Eh
Dispersion correction	-0.020421296	Eh

Report data

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