Tebupirimfos_CONF168_octanol

Title:	Tebupirimfos_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393062
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_CONF168_octanol
S	1.662007	-0.590095	2.255220
P	2.065118	-0.180003	0.430619
O	2.442068	1.336927	0.189501
O	0.858999	-0.486024	-0.629851
O	3.241491	-0.972426	-0.286164
N	-2.674733	-1.016055	-0.788004
N	-2.300234	0.944890	0.442056
C	-4.605090	0.204031	0.033735
C	-5.176478	-1.047505	0.708894
C	-5.212266	0.342494	-1.368137
C	-4.965140	1.433632	0.861917
C	-3.102623	0.043238	-0.102648
C	2.731037	1.907542	-1.125150
C	-0.465835	-0.275783	-0.399813
C	-1.374522	-1.179437	-0.930332
C	-0.990268	0.797125	0.296836
C	1.748386	3.032435	-1.354991
C	4.172998	2.359346	-1.124583
C	3.591800	-2.331180	0.051166
C	2.553238	-3.336003	-0.381789
H	-4.766728	-1.185940	1.711665
H	-4.965565	-1.948541	0.132692
H	-6.260530	-0.959692	0.805168
H	-4.827504	1.222820	-1.887400
H	-5.003507	-0.530668	-1.986856
H	-6.296679	0.448791	-1.298757
H	-4.569584	1.375948	1.876738
H	-6.051159	1.517742	0.935990
H	-4.594077	2.355640	0.413004
H	2.592313	1.145056	-1.896028
H	-1.029525	-2.044342	-1.489037
H	-0.360847	1.558274	0.745821
H	1.840781	3.804483	-0.589499
H	1.941332	3.494225	-2.323806
H	0.719499	2.670438	-1.362231
H	4.852164	1.524804	-0.948107
H	4.351769	3.121120	-0.364190
H	4.421445	2.788775	-2.095650
H	4.536331	-2.504032	-0.461684
H	3.776695	-2.394974	1.125252
H	2.939519	-4.338530	-0.192798
H	1.622688	-3.235964	0.177946
H	2.333848	-3.259079	-1.446770

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	1.913072
P2	O3	1.581552
P2	O4	1.634922
P2	O5	1.589203
O3	C13	1.461989
O4	C14	1.360994
O5	C19	1.443163
N6	C12	1.332255
N6	C15	1.318142
N7	C16	1.326248
N7	C12	1.324200
C8	C10	1.533975
C8	C11	1.525595
C8	C12	1.517189
C8	C9	1.532536
C9	H22	1.090119
C9	H23	1.091856
C9	H21	1.092066
C10	H24	1.092085
C10	H26	1.091817
C10	H25	1.090324
C11	H27	1.090712
C11	H28	1.091787
C11	H29	1.090555
C13	C18	1.511085
C13	H30	1.093107
C13	C17	1.511229
C14	C15	1.386994
C14	C16	1.382563
C15	H31	1.085926
C16	H32	1.084945
C17	H35	1.090735
C17	H34	1.090450
C17	H33	1.091134
C18	H37	1.091080
C18	H36	1.090353
C18	H38	1.090462
C19	H40	1.091749
C19	C20	1.508552
C19	H39	1.088592
C20	H41	1.090867
C20	H43	1.090061
C20	H42	1.090520

Solvation input


CPCM Dielectric	-0.02140026Eh
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	-1584.19587823	Eh
Nuclear Repulsion	2008.03287166	Eh
Electronic Energy	-3592.22874988	Eh
One Electron Energy	-6164.88975037	Eh
Two Electron Energy	2572.66100049	Eh
Potential Energy	-3163.09644549	Eh
Kinetic Energy	1578.90056726	Eh
Virial Ratio	2.00335380
Dispersion correction	-0.021485847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.22559	15.55804	1.33245
y	4.47383	-4.62319	-0.14935
z	-10.27598	8.27934	-1.99663
μ [Debye]			6.11316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19587823	Eh
Final Single Point Energy	-1584.21736407
CPCM Dielectric	-0.02140026	Eh
Nuclear Repulsion	2008.03287166	Eh
Dispersion correction	-0.021485847	Eh

Report data

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