Tebupirimfos_CONF368_octanol

Title:	Tebupirimfos_CONF368_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392996
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_CONF368_octanol
S	1.509280	-0.127378	1.971421
P	2.089316	-0.118504	0.142274
O	3.144787	0.955575	-0.347853
O	0.888238	0.121355	-0.942696
O	2.842993	-1.406947	-0.393685
N	-2.511756	-1.061930	-0.940228
N	-2.396913	0.909347	0.329043
C	-4.544853	-0.200290	0.130667
C	-5.231722	1.081101	-0.355711
C	-4.702983	-0.315882	1.651886
C	-5.199371	-1.405220	-0.538228
C	-3.063731	-0.121680	-0.187233
C	2.887938	2.386844	-0.298146
C	-0.442852	0.036440	-0.659445
C	-1.209058	-0.987909	-1.176331
C	-1.100888	0.993083	0.097834
C	3.539928	2.964843	0.937887
C	3.432891	2.967587	-1.583042
C	2.698465	-2.719179	0.179567
C	1.394429	-3.374440	-0.200035
H	-6.298566	1.043772	-0.126872
H	-5.131379	1.204965	-1.436108
H	-4.820953	1.969718	0.123773
H	-5.760112	-0.378158	1.917451
H	-4.212250	-1.211243	2.039183
H	-4.280552	0.547518	2.166606
H	-5.127136	-1.360644	-1.625746
H	-6.259542	-1.434819	-0.279720
H	-4.755070	-2.347322	-0.215431
H	1.808141	2.561102	-0.255794
H	-0.766578	-1.757964	-1.799715
H	-0.568706	1.842960	0.512854
H	4.616890	2.789884	0.936411
H	3.373920	4.042107	0.967245
H	3.119027	2.539586	1.848772
H	4.509969	2.810047	-1.663145
H	3.248812	4.041766	-1.607564
H	2.951291	2.527011	-2.456410
H	3.544351	-3.282483	-0.210968
H	2.808149	-2.657686	1.263878
H	0.536846	-2.867416	0.244182
H	1.262716	-3.409155	-1.281742
H	1.394396	-4.400808	0.168952

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	1.918932
P2	O3	1.583632
P2	O5	1.585991
P2	O4	1.636240
O3	C13	1.454982
O4	C14	1.363540
O5	C19	1.439256
N6	C15	1.325989
N6	C12	1.325046
N7	C16	1.319147
N7	C12	1.331992
C8	C12	1.516892
C8	C9	1.533074
C8	C10	1.533778
C8	C11	1.525671
C9	H22	1.092094
C9	H21	1.091749
C9	H23	1.090081
C10	H25	1.092012
C10	H24	1.091753
C10	H26	1.090341
C11	H28	1.091634
C11	H27	1.090826
C11	H29	1.090485
C13	H30	1.094587
C13	C18	1.511686
C13	C17	1.512267
C14	C16	1.386235
C14	C15	1.379686
C15	H31	1.085072
C16	H32	1.085242
C17	H33	1.091082
C17	H34	1.090375
C17	H35	1.089822
C18	H37	1.090113
C18	H36	1.091482
C18	H38	1.090329
C19	H40	1.091578
C19	C20	1.507970
C19	H39	1.088739
C20	H41	1.090803
C20	H42	1.090249
C20	H43	1.090680

Solvation input


CPCM Dielectric	-0.02121748Eh
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	-1584.19442784	Eh
Nuclear Repulsion	2013.36992925	Eh
Electronic Energy	-3597.56435709	Eh
One Electron Energy	-6175.57697880	Eh
Two Electron Energy	2578.01262172	Eh
Potential Energy	-3163.11194663	Eh
Kinetic Energy	1578.91751879	Eh
Virial Ratio	2.00334211
Dispersion correction	-0.021424380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.77896	16.47396	0.69500
y	2.52531	-2.39794	0.12736
z	-1.40976	0.63749	-0.77227
μ [Debye]			2.66058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19442784	Eh
Final Single Point Energy	-1584.21585222
CPCM Dielectric	-0.02121748	Eh
Nuclear Repulsion	2013.36992925	Eh
Dispersion correction	-0.021424380	Eh

Report data

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