Tebupirimfos_CONF104_octanol

Title:	Tebupirimfos_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393100
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_CONF104_octanol
S	3.520140	-0.386631	1.640017
P	2.057552	0.052265	0.486130
O	2.051585	1.486079	-0.193699
O	0.656951	0.108516	1.302564
O	1.774726	-0.917399	-0.747417
N	-2.846239	-0.596589	1.186342
N	-2.268176	0.432781	-0.837507
C	-4.589142	-0.248509	-0.482545
C	-4.751889	-1.664190	-1.054158
C	-4.914097	0.774305	-1.570024
C	-5.554353	-0.058688	0.688734
C	-3.152123	-0.112776	-0.014436
C	3.246165	2.135156	-0.710981
C	-0.605218	0.041060	0.787100
C	-1.589387	-0.525644	1.581535
C	-1.004385	0.519448	-0.448848
C	3.754022	1.425555	-1.947607
C	2.855895	3.570590	-0.975547
C	2.044649	-2.335195	-0.701009
C	1.080439	-3.088064	0.181816
H	-4.080978	-1.832796	-1.898739
H	-5.774117	-1.815075	-1.407555
H	-4.543834	-2.427562	-0.302332
H	-4.771161	1.797975	-1.218991
H	-4.302577	0.639207	-2.461358
H	-5.959456	0.671942	-1.867716
H	-6.584176	-0.132650	0.334040
H	-5.437083	0.922992	1.152403
H	-5.416686	-0.812230	1.462957
H	4.006625	2.100490	0.074287
H	-1.343527	-0.922857	2.561516
H	-0.317922	0.989756	-1.142990
H	4.599125	1.980369	-2.356678
H	4.108698	0.417195	-1.730702
H	2.985050	1.367608	-2.719397
H	2.484251	4.056442	-0.073195
H	2.090263	3.639614	-1.750262
H	3.729116	4.127246	-1.315855
H	1.960745	-2.663647	-1.735496
H	3.076519	-2.491026	-0.380409
H	0.045221	-2.925130	-0.118615
H	1.287074	-4.155660	0.092915
H	1.189297	-2.824423	1.234586

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	1.913961
P2	O4	1.622163
P2	O5	1.594327
P2	O3	1.586829
O3	C13	1.454614
O4	C14	1.365036
O5	C19	1.444007
N6	C12	1.330228
N6	C15	1.319427
N7	C12	1.325308
N7	C16	1.325041
C8	C12	1.517423
C8	C9	1.535376
C8	C11	1.529562
C8	C10	1.527860
C9	H22	1.092065
C9	H21	1.091726
C9	H23	1.091451
C10	H24	1.091584
C10	H26	1.091730
C10	H25	1.089350
C11	H28	1.091988
C11	H27	1.091702
C11	H29	1.089128
C13	C18	1.510886
C13	H30	1.093685
C13	C17	1.513505
C14	C16	1.384109
C14	C15	1.385954
C15	H31	1.085628
C16	H32	1.083630
C17	H34	1.090703
C17	H33	1.090576
C17	H35	1.091025
C18	H36	1.090142
C18	H38	1.090041
C18	H37	1.091394
C19	C20	1.508606
C19	H39	1.088616
C19	H40	1.091707
C20	H41	1.090175
C20	H43	1.090725
C20	H42	1.091037

Solvation input


CPCM Dielectric	-0.01904543Eh
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	-1584.19441766	Eh
Nuclear Repulsion	2012.08110061	Eh
Electronic Energy	-3596.27551827	Eh
One Electron Energy	-6172.85699345	Eh
Two Electron Energy	2576.58147518	Eh
Potential Energy	-3163.10115632	Eh
Kinetic Energy	1578.90673866	Eh
Virial Ratio	2.00334895
Dispersion correction	-0.021648096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.90541	18.36375	0.45834
y	-0.47425	0.27804	-0.19621
z	-15.50711	14.11458	-1.39253
μ [Debye]			3.75956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19441766	Eh
Final Single Point Energy	-1584.21606575
CPCM Dielectric	-0.01904543	Eh
Nuclear Repulsion	2012.08110061	Eh
Dispersion correction	-0.021648096	Eh

Report data

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