Tebupirimfos_CONF342_octanol

Title:	Tebupirimfos_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393006
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_CONF342_octanol
S	3.657076	-0.173449	1.489760
P	2.194023	-0.132467	0.256337
O	2.255602	0.893052	-0.952043
O	0.825389	0.237327	1.060247
O	1.858541	-1.438550	-0.584505
N	-2.729337	-0.044340	1.242142
N	-2.151848	-0.000716	-1.027545
C	-4.515494	-0.206623	-0.394292
C	-5.057942	-1.487361	0.250223
C	-4.739149	-0.267634	-1.902068
C	-5.262174	1.003294	0.179314
C	-3.042446	-0.076689	-0.052361
C	2.649226	2.284989	-0.767823
C	-0.457125	0.128184	0.607836
C	-1.456791	0.051978	1.568227
C	-0.866104	0.105668	-0.713373
C	4.026039	2.460629	-1.365479
C	1.592070	3.143075	-1.423653
C	2.103925	-2.773909	-0.090241
C	1.111235	-3.195833	0.963345
H	-4.543591	-2.374808	-0.124783
H	-6.119565	-1.601012	0.021597
H	-4.952073	-1.471083	1.335022
H	-4.235650	-1.120485	-2.358854
H	-5.806696	-0.366860	-2.107986
H	-4.389461	0.633601	-2.406777
H	-6.328281	0.926469	-0.043627
H	-4.902217	1.939043	-0.253392
H	-5.153232	1.069423	1.262156
H	2.684872	2.510655	0.302153
H	-1.203978	0.073665	2.623844
H	-0.177017	0.177570	-1.545831
H	4.352288	3.494108	-1.245113
H	4.756810	1.821488	-0.869084
H	4.027883	2.228590	-2.431737
H	1.858986	4.194690	-1.313199
H	0.614561	3.000224	-0.961462
H	1.508174	2.929000	-2.490334
H	2.027696	-3.406770	-0.972646
H	3.128177	-2.836156	0.282069
H	1.220733	-2.627423	1.887988
H	0.083887	-3.101328	0.610996
H	1.284080	-4.245638	1.204659

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	1.914037
P2	O3	1.586084
P2	O5	1.589156
P2	O4	1.629778
O3	C13	1.458206
O4	C14	1.364342
O5	C19	1.444885
N6	C12	1.332224
N6	C15	1.317187
N7	C16	1.327840
N7	C12	1.322846
C8	C12	1.517785
C8	C10	1.525494
C8	C9	1.532951
C8	C11	1.533119
C9	H23	1.090074
C9	H22	1.091893
C9	H21	1.092130
C10	H25	1.091744
C10	H24	1.090651
C10	H26	1.090522
C11	H29	1.090316
C11	H28	1.091984
C11	H27	1.091874
C13	H30	1.094095
C13	C17	1.511177
C13	C18	1.511292
C14	C15	1.388341
C14	C16	1.383244
C15	H31	1.085685
C16	H32	1.083050
C17	H33	1.090415
C17	H35	1.091216
C17	H34	1.090383
C18	H36	1.090568
C18	H38	1.091181
C18	H37	1.090665
C19	C20	1.507812
C19	H40	1.091596
C19	H39	1.088560
C20	H42	1.090195
C20	H43	1.090962
C20	H41	1.090892

Solvation input


CPCM Dielectric	-0.01957231Eh
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	-1584.19483303	Eh
Nuclear Repulsion	2015.12365385	Eh
Electronic Energy	-3599.31848688	Eh
One Electron Energy	-6178.77210021	Eh
Two Electron Energy	2579.45361333	Eh
Potential Energy	-3163.09246290	Eh
Kinetic Energy	1578.89762988	Eh
Virial Ratio	2.00335500
Dispersion correction	-0.021810063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.57114	21.44943	-0.12171
y	1.80669	-1.75243	0.05426
z	-9.51973	8.92374	-0.59599
μ [Debye]			1.55228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19483303	Eh
Final Single Point Energy	-1584.21664309
CPCM Dielectric	-0.01957231	Eh
Nuclear Repulsion	2015.12365385	Eh
Dispersion correction	-0.021810063	Eh

Report data

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