Tebupirimfos_CONF308_octanol

Title:	Tebupirimfos_CONF308_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393018
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_CONF308_octanol
S	1.448997	-1.257495	1.944516
P	1.934729	-0.362708	0.324826
O	2.365605	1.144417	0.528605
O	0.757047	-0.321669	-0.810638
O	3.115919	-0.964102	-0.547513
N	-2.798277	-0.660808	-1.121464
N	-2.361924	0.874270	0.597591
C	-4.677156	0.397714	0.056539
C	-5.525368	-0.345593	-0.971160
C	-4.983513	1.897449	-0.026297
C	-5.021180	-0.114338	1.460780
C	-3.193861	0.184883	-0.180044
C	2.723522	2.036785	-0.576886
C	-0.566502	-0.141341	-0.543476
C	-1.496225	-0.828638	-1.299817
C	-1.062930	0.723208	0.422493
C	1.797435	3.229419	-0.514855
C	4.182377	2.398596	-0.421372
C	3.201456	-2.380802	-0.832576
C	4.321434	-3.002692	-0.038341
H	-5.317661	-0.017177	-1.990643
H	-6.582593	-0.156595	-0.774772
H	-5.371888	-1.424432	-0.931492
H	-4.741731	2.301251	-1.011916
H	-6.046119	2.074299	0.150811
H	-4.423432	2.466142	0.715748
H	-4.822646	-1.183941	1.557036
H	-6.081288	0.044689	1.669848
H	-4.449491	0.403892	2.231746
H	2.577921	1.518743	-1.528114
H	-1.178744	-1.522925	-2.072008
H	-0.410342	1.309771	1.061112
H	1.896827	3.762933	0.432059
H	2.043983	3.923446	-1.319063
H	0.754387	2.935734	-0.641712
H	4.365083	2.920138	0.519625
H	4.482689	3.058687	-1.235996
H	4.819875	1.514606	-0.459336
H	2.250304	-2.875521	-0.619138
H	3.380574	-2.460600	-1.905409
H	5.279373	-2.527962	-0.257139
H	4.133511	-2.936324	1.034197
H	4.403284	-4.058423	-0.300887

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	1.913106
P2	O4	1.636428
P2	O5	1.586777
P2	O3	1.580698
O3	C13	1.465106
O4	C14	1.362232
O5	C19	1.447624
N6	C15	1.324883
N6	C12	1.325878
N7	C16	1.319418
N7	C12	1.331199
C8	C12	1.517047
C8	C10	1.532945
C8	C11	1.533767
C8	C9	1.525822
C9	H23	1.090423
C9	H21	1.091029
C9	H22	1.091794
C10	H24	1.092227
C10	H25	1.091684
C10	H26	1.089832
C11	H28	1.092167
C11	H27	1.092122
C11	H29	1.090770
C13	H30	1.092887
C13	C17	1.511245
C13	C18	1.511076
C14	C15	1.381598
C14	C16	1.388158
C15	H31	1.085867
C16	H32	1.085247
C17	H35	1.091005
C17	H34	1.090509
C17	H33	1.091404
C18	H38	1.090543
C18	H36	1.091267
C18	H37	1.090651
C19	H40	1.090606
C19	H39	1.093157
C19	C20	1.507285
C20	H41	1.091278
C20	H42	1.090898
C20	H43	1.090962

Solvation input


CPCM Dielectric	-0.02171399Eh
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	-1584.19604516	Eh
Nuclear Repulsion	1997.86645928	Eh
Electronic Energy	-3582.06250444	Eh
One Electron Energy	-6144.55568129	Eh
Two Electron Energy	2562.49317684	Eh
Potential Energy	-3163.08180547	Eh
Kinetic Energy	1578.88576031	Eh
Virial Ratio	2.00336331
Dispersion correction	-0.021045721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25659	11.63901	1.38242
y	8.41243	-7.97821	0.43422
z	-5.97595	4.02750	-1.94845
μ [Debye]			6.17195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19604516	Eh
Final Single Point Energy	-1584.21709088
CPCM Dielectric	-0.02171399	Eh
Nuclear Repulsion	1997.86645928	Eh
Dispersion correction	-0.021045721	Eh

Report data

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