Tebupirimfos_CONF69_octanol

Title:	Tebupirimfos_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392938
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_CONF69_octanol
S	1.618320	-0.612078	1.832510
P	1.841654	-0.280501	-0.043050
O	2.135468	1.208178	-0.505482
O	0.547167	-0.625475	-0.965510
O	2.947027	-1.105904	-0.825543
N	-3.006646	-1.002981	-0.819680
N	-2.449647	0.964321	0.328214
C	-4.808322	0.320786	0.128220
C	-5.519420	0.452313	-1.224086
C	-5.043553	1.586876	0.946157
C	-5.378355	-0.883283	0.886240
C	-3.331265	0.087786	-0.126828
C	2.934742	2.141157	0.274644
C	-0.745158	-0.350642	-0.633916
C	-1.730724	-1.225028	-1.065760
C	-1.164115	0.757695	0.078256
C	4.398868	1.761295	0.219749
C	2.660705	3.511493	-0.300763
C	3.208903	-2.501063	-0.549778
C	4.462073	-2.649294	0.273551
H	-5.394203	-0.442032	-1.834907
H	-5.141508	1.303911	-1.793873
H	-6.589761	0.606011	-1.072998
H	-6.114658	1.723132	1.107123
H	-4.567862	1.537285	1.926419
H	-4.670887	2.478715	0.441094
H	-6.444832	-0.739117	1.070092
H	-4.892024	-1.015065	1.855081
H	-5.260773	-1.809442	0.323563
H	2.580220	2.100018	1.308307
H	-1.469569	-2.114930	-1.630403
H	-0.471041	1.502731	0.452795
H	4.761924	1.721333	-0.808233
H	4.984949	2.509107	0.754957
H	4.595688	0.799640	0.695751
H	1.598250	3.754984	-0.267793
H	3.004288	3.589657	-1.333489
H	3.189700	4.262055	0.286568
H	2.354848	-2.961662	-0.049042
H	3.315638	-2.976697	-1.523923
H	4.685634	-3.709556	0.398422
H	5.318479	-2.183068	-0.214469
H	4.343267	-2.213688	1.265666

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	1.917693
P2	O4	1.626541
P2	O5	1.586012
P2	O3	1.586296
O3	C13	1.455296
O4	C14	1.362201
O5	C19	1.446062
N6	C12	1.332364
N6	C15	1.318271
N7	C16	1.325808
N7	C12	1.323868
C8	C9	1.533522
C8	C10	1.525562
C8	C12	1.516917
C8	C11	1.532747
C9	H22	1.092105
C9	H23	1.091824
C9	H21	1.090245
C10	H26	1.090571
C10	H25	1.090713
C10	H24	1.091669
C11	H29	1.090047
C11	H27	1.091769
C11	H28	1.092034
C13	C17	1.513596
C13	H30	1.093544
C13	C18	1.511294
C14	C15	1.386499
C14	C16	1.382434
C15	H31	1.085794
C16	H32	1.084301
C17	H35	1.090915
C17	H34	1.090487
C17	H33	1.090942
C18	H37	1.091184
C18	H36	1.090498
C18	H38	1.090017
C19	H40	1.089302
C19	H39	1.091924
C19	C20	1.506744
C20	H41	1.090746
C20	H43	1.090027
C20	H42	1.090395

Solvation input


CPCM Dielectric	-0.01939266Eh
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	-1584.19602017	Eh
Nuclear Repulsion	1989.18004009	Eh
Electronic Energy	-3573.37606025	Eh
One Electron Energy	-6127.44833273	Eh
Two Electron Energy	2554.07227248	Eh
Potential Energy	-3163.11340024	Eh
Kinetic Energy	1578.91738008	Eh
Virial Ratio	2.00334320
Dispersion correction	-0.020607732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.23932	8.86588	1.62656
y	7.06936	-7.02771	0.04165
z	1.09054	-1.66036	-0.56982
μ [Debye]			4.38203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19602017	Eh
Final Single Point Energy	-1584.2166279
CPCM Dielectric	-0.01939266	Eh
Nuclear Repulsion	1989.18004009	Eh
Dispersion correction	-0.020607732	Eh

Report data

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