Tebupirimfos_CONF93_octanol

Title:	Tebupirimfos_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392924
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_CONF93_octanol
S	1.611664	0.372500	1.932186
P	1.772215	-0.029136	0.063937
O	3.061938	0.486917	-0.699816
O	0.609001	0.582747	-0.896122
O	1.689492	-1.559347	-0.356163
N	-2.709184	0.971897	0.472374
N	-2.671503	-0.917457	-0.922212
C	-4.749033	-0.364178	0.204875
C	-5.352255	0.692036	1.126188
C	-4.842863	-1.737223	0.882057
C	-5.532981	-0.392860	-1.111550
C	-3.290113	-0.075519	-0.096146
C	3.790443	1.690593	-0.328727
C	-0.710524	0.351606	-0.612164
C	-1.426719	1.189024	0.219363
C	-1.392665	-0.711953	-1.178706
C	5.144964	1.586648	-0.990626
C	3.020293	2.923644	-0.749275
C	2.265328	-2.615093	0.439644
C	3.774008	-2.598460	0.426731
H	-4.843755	0.737864	2.089648
H	-6.399509	0.450783	1.317981
H	-5.319669	1.689444	0.686046
H	-4.290938	-1.758726	1.824049
H	-5.884765	-1.974844	1.105629
H	-4.450087	-2.529729	0.244377
H	-5.161065	-1.161930	-1.788618
H	-5.480127	0.566714	-1.630114
H	-6.585964	-0.603842	-0.914737
H	3.913384	1.684178	0.757704
H	-0.962063	2.055326	0.678066
H	-0.896892	-1.396587	-1.859559
H	5.061641	1.588396	-2.078708
H	5.755617	2.441685	-0.700428
H	5.672107	0.683062	-0.682599
H	2.071359	3.015929	-0.219468
H	2.822308	2.923147	-1.822237
H	3.606287	3.813125	-0.515715
H	1.878057	-2.547960	1.458300
H	1.883066	-3.532271	-0.005104
H	4.183791	-1.730117	0.943901
H	4.138141	-3.486459	0.944728
H	4.168579	-2.619996	-0.589293

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	1.917666
P2	O4	1.627630
P2	O3	1.585249
P2	O5	1.588985
O3	C13	1.455082
O4	C14	1.369381
O5	C19	1.442046
N6	C15	1.325094
N6	C12	1.325811
N7	C16	1.320397
N7	C12	1.331887
C8	C12	1.517361
C8	C9	1.525871
C8	C10	1.533829
C8	C11	1.532440
C9	H23	1.090692
C9	H22	1.091663
C9	H21	1.090380
C10	H26	1.090401
C10	H25	1.091791
C10	H24	1.091986
C11	H29	1.091798
C11	H27	1.090051
C11	H28	1.092009
C13	H30	1.093384
C13	C18	1.513409
C13	C17	1.511172
C14	C15	1.380450
C14	C16	1.384718
C15	H31	1.084801
C16	H32	1.085392
C17	H35	1.090517
C17	H33	1.091269
C17	H34	1.090046
C18	H37	1.091076
C18	H38	1.090466
C18	H36	1.090728
C19	H39	1.091854
C19	H40	1.088642
C19	C20	1.508827
C20	H43	1.090163
C20	H42	1.090622
C20	H41	1.090599

Solvation input


CPCM Dielectric	-0.01874822Eh
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	-1584.19728199	Eh
Nuclear Repulsion	2000.94329834	Eh
Electronic Energy	-3585.14058033	Eh
One Electron Energy	-6151.12529583	Eh
Two Electron Energy	2565.98471549	Eh
Potential Energy	-3163.12146654	Eh
Kinetic Energy	1578.92418455	Eh
Virial Ratio	2.00333968
Dispersion correction	-0.020841718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.38880	8.02542	1.63662
y	-1.67874	1.43412	-0.24461
z	-1.13953	0.57964	-0.55988
μ [Debye]			4.44038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19728199	Eh
Final Single Point Energy	-1584.21812371
CPCM Dielectric	-0.01874822	Eh
Nuclear Repulsion	2000.94329834	Eh
Dispersion correction	-0.020841718	Eh

Report data

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