Tebupirimfos_CONF393_octanol

Title:	Tebupirimfos_CONF393_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392991
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_CONF393_octanol
S	3.514028	-0.674733	1.594301
P	1.930319	-0.283722	0.596354
O	1.641417	1.219953	0.184345
O	0.596535	-0.633893	1.460695
O	1.715096	-1.034740	-0.792201
N	-2.538076	-1.218201	-0.242783
N	-2.533996	0.960118	0.634472
C	-4.497060	0.223039	-0.583256
C	-4.438901	1.431318	-1.524896
C	-5.429497	0.539427	0.592156
C	-5.038092	-0.982033	-1.346723
C	-3.105757	-0.037959	-0.037539
C	2.674748	2.174869	-0.185018
C	-0.651874	-0.426123	0.931165
C	-1.317835	-1.415902	0.237758
C	-1.319294	0.773643	1.114661
C	3.212622	1.868720	-1.566118
C	2.034401	3.540740	-0.092670
C	2.078009	-2.417784	-0.994998
C	3.380665	-2.518543	-1.745945
H	-3.783225	1.244263	-2.377781
H	-4.080925	2.326177	-1.015762
H	-5.434610	1.647646	-1.916982
H	-5.095707	1.415920	1.147812
H	-6.438652	0.740302	0.226895
H	-5.491274	-0.298748	1.289538
H	-6.038147	-0.755858	-1.721321
H	-5.116139	-1.868225	-0.716168
H	-4.417013	-1.239102	-2.205648
H	3.478817	2.096653	0.552032
H	-0.867016	-2.389874	0.075311
H	-0.863716	1.589141	1.666749
H	3.929326	2.639660	-1.851584
H	3.737381	0.913323	-1.603415
H	2.415592	1.858304	-2.311114
H	1.221854	3.652626	-0.812398
H	2.780735	4.305670	-0.307187
H	1.642411	3.731252	0.906924
H	2.132667	-2.945524	-0.040813
H	1.260191	-2.854394	-1.566887
H	3.330233	-1.997032	-2.702092
H	4.210269	-2.113520	-1.167496
H	3.595725	-3.568053	-1.951217

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	1.912308
P2	O4	1.627478
P2	O5	1.593246
P2	O3	1.585640
O3	C13	1.454671
O4	C14	1.371895
O5	C19	1.444176
N6	C12	1.325654
N6	C15	1.326270
N7	C16	1.319415
N7	C12	1.332166
C8	C10	1.533341
C8	C9	1.532973
C8	C12	1.517119
C8	C11	1.525712
C9	H22	1.090017
C9	H21	1.091931
C9	H23	1.091772
C10	H24	1.090142
C10	H25	1.091861
C10	H26	1.092106
C11	H29	1.090677
C11	H27	1.091599
C11	H28	1.090425
C13	C18	1.511349
C13	H30	1.093566
C13	C17	1.513431
C14	C15	1.379848
C14	C16	1.385120
C15	H31	1.085471
C16	H32	1.085076
C17	H34	1.090663
C17	H33	1.090644
C17	H35	1.091047
C18	H38	1.090477
C18	H37	1.090023
C18	H36	1.091219
C19	H39	1.091772
C19	C20	1.506979
C19	H40	1.089271
C20	H42	1.089445
C20	H43	1.090806
C20	H41	1.090291

Solvation input


CPCM Dielectric	-0.02061625Eh
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	-1584.19603175	Eh
Nuclear Repulsion	2013.54560855	Eh
Electronic Energy	-3597.74164030	Eh
One Electron Energy	-6175.88231415	Eh
Two Electron Energy	2578.14067385	Eh
Potential Energy	-3163.11349663	Eh
Kinetic Energy	1578.91746488	Eh
Virial Ratio	2.00334316
Dispersion correction	-0.021392820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.92569	15.22432	0.29863
y	7.88944	-7.68588	0.20356
z	-18.32947	16.98765	-1.34182
μ [Debye]			3.53218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19603175	Eh
Final Single Point Energy	-1584.21742457
CPCM Dielectric	-0.02061625	Eh
Nuclear Repulsion	2013.54560855	Eh
Dispersion correction	-0.021392820	Eh

Report data

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