Tebupirimfos_CONF80_octanol

Title:	Tebupirimfos_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392934
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_CONF80_octanol
S	3.473846	-0.236132	1.835966
P	2.042915	-0.469951	0.586939
O	1.938127	0.552631	-0.624341
O	0.605815	-0.403519	1.331402
O	1.917622	-1.875599	-0.142818
N	-2.242728	-0.418016	-0.937009
N	-2.863020	0.417493	1.162333
C	-4.571103	0.254741	-0.554469
C	-5.456865	-0.699285	0.257290
C	-4.727868	-0.052275	-2.040772
C	-5.007172	1.699689	-0.287965
C	-3.136746	0.075728	-0.096460
C	2.379162	1.935177	-0.572730
C	-0.629703	-0.251814	0.775305
C	-0.996040	-0.589848	-0.514251
C	-1.627972	0.262208	1.591676
C	2.416656	2.414349	-2.005627
C	1.454669	2.756616	0.299326
C	3.059742	-2.629110	-0.593803
C	3.742881	-2.004835	-1.785614
H	-5.172994	-1.742151	0.100704
H	-6.500842	-0.593310	-0.044822
H	-5.397742	-0.492371	1.326629
H	-4.112551	0.600674	-2.661859
H	-4.463807	-1.082735	-2.280331
H	-5.768102	0.097452	-2.336269
H	-6.039510	1.845292	-0.612113
H	-4.386991	2.413928	-0.833520
H	-4.953646	1.950767	0.771518
H	3.389509	1.946605	-0.154772
H	-0.299761	-1.012106	-1.229382
H	-1.408349	0.543640	2.617236
H	2.790788	3.437399	-2.038165
H	3.079887	1.799463	-2.615465
H	1.422466	2.405201	-2.455790
H	1.483254	2.438355	1.342614
H	0.423610	2.705200	-0.054410
H	1.766208	3.801244	0.274551
H	3.755906	-2.755054	0.238219
H	2.658817	-3.609524	-0.845026
H	4.503509	-2.694640	-2.152707
H	3.042356	-1.818752	-2.599951
H	4.245428	-1.070241	-1.534266

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	1.913715
P2	O4	1.619844
P2	O5	1.588738
P2	O3	1.588664
O3	C13	1.452105
O4	C14	1.363365
O5	C19	1.440696
N6	C12	1.322715
N6	C15	1.327585
N7	C12	1.332775
N7	C16	1.316736
C8	C12	1.516311
C8	C11	1.532663
C8	C10	1.525756
C8	C9	1.534175
C9	H22	1.091966
C9	H21	1.092095
C9	H23	1.090777
C10	H25	1.090397
C10	H26	1.091707
C10	H24	1.091195
C11	H29	1.090142
C11	H27	1.091785
C11	H28	1.091967
C13	H30	1.093444
C13	C18	1.513252
C13	C17	1.511359
C14	C15	1.382543
C14	C16	1.388244
C15	H31	1.083752
C16	H32	1.085915
C17	H33	1.089800
C17	H34	1.090808
C17	H35	1.091396
C18	H37	1.091263
C18	H38	1.090375
C18	H36	1.091126
C19	H39	1.092139
C19	C20	1.508911
C19	H40	1.088607
C20	H43	1.090502
C20	H41	1.090478
C20	H42	1.090187

Solvation input


CPCM Dielectric	-0.01906109Eh
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	-1584.19499115	Eh
Nuclear Repulsion	2014.69238977	Eh
Electronic Energy	-3598.88738092	Eh
One Electron Energy	-6178.04445297	Eh
Two Electron Energy	2579.15707205	Eh
Potential Energy	-3163.11276962	Eh
Kinetic Energy	1578.91777847	Eh
Virial Ratio	2.00334230
Dispersion correction	-0.021690600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.91617	17.49176	0.57559
y	9.11324	-8.78355	0.32969
z	-17.56551	16.16427	-1.40124
μ [Debye]			3.94059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19499115	Eh
Final Single Point Energy	-1584.21668175
CPCM Dielectric	-0.01906109	Eh
Nuclear Repulsion	2014.69238977	Eh
Dispersion correction	-0.021690600	Eh

Report data

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