Tebupirimfos_CONF68_octanol

Title:	Tebupirimfos_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392939
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_CONF68_octanol
S	1.725038	-0.375616	1.962993
P	1.858554	-0.353759	0.050783
O	2.067453	1.037290	-0.676504
O	0.542299	-0.883549	-0.744168
O	2.966961	-1.257644	-0.631405
N	-3.026025	-1.075331	-0.730582
N	-2.424390	0.936722	0.308668
C	-4.800940	0.377288	0.070464
C	-5.008772	1.681914	0.833744
C	-5.453246	-0.771146	0.848467
C	-5.455588	0.488825	-1.312191
C	-3.327613	0.070068	-0.119582
C	2.832267	2.142816	-0.129149
C	-0.743201	-0.513495	-0.490151
C	-1.753625	-1.367537	-0.908910
C	-1.139967	0.659971	0.125251
C	4.315350	1.863101	-0.245600
C	2.401142	3.369947	-0.899402
C	3.362990	-2.548584	-0.120894
C	4.660447	-2.444286	0.639943
H	-4.564483	1.650737	1.829514
H	-6.077821	1.865731	0.956469
H	-4.586399	2.539283	0.308542
H	-5.367111	-1.719781	0.318595
H	-5.001983	-0.895532	1.835096
H	-6.515650	-0.567761	0.995891
H	-5.356787	-0.436518	-1.880493
H	-5.012658	1.294199	-1.901855
H	-6.520963	0.703961	-1.208091
H	2.557784	2.254776	0.923713
H	-1.513296	-2.302564	-1.405822
H	-0.433205	1.402579	0.477338
H	4.876250	2.733804	0.095293
H	4.625068	1.018296	0.371210
H	4.601247	1.662586	-1.279285
H	2.657920	3.287965	-1.956982
H	2.905929	4.248642	-0.498510
H	1.326709	3.537221	-0.815251
H	2.574716	-2.974242	0.503420
H	3.470646	-3.187413	-0.996863
H	4.975686	-3.442053	0.947539
H	5.452755	-2.020432	0.022075
H	4.551082	-1.835993	1.537687

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	1.916990
P2	O4	1.626392
P2	O5	1.584599
P2	O3	1.583541
O3	C13	1.451456
O4	C14	1.361607
O5	C19	1.443602
N6	C12	1.332747
N6	C15	1.317644
N7	C16	1.326641
N7	C12	1.322989
C8	C11	1.533864
C8	C9	1.525726
C8	C12	1.516969
C8	C10	1.532871
C9	H21	1.090836
C9	H22	1.091657
C9	H23	1.090558
C10	H24	1.089996
C10	H26	1.091697
C10	H25	1.092038
C11	H28	1.092025
C11	H29	1.091854
C11	H27	1.090407
C13	C17	1.513716
C13	H30	1.093798
C13	C18	1.511625
C14	C15	1.387697
C14	C16	1.383172
C15	H31	1.085797
C16	H32	1.083949
C17	H34	1.090906
C17	H33	1.090386
C17	H35	1.091077
C18	H37	1.089784
C18	H36	1.091390
C18	H38	1.090627
C19	H39	1.091938
C19	H40	1.089502
C19	C20	1.507695
C20	H41	1.090656
C20	H43	1.089920
C20	H42	1.090488

Solvation input


CPCM Dielectric	-0.01927315Eh
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	-1584.19572473	Eh
Nuclear Repulsion	1987.93968991	Eh
Electronic Energy	-3572.13541465	Eh
One Electron Energy	-6124.93652758	Eh
Two Electron Energy	2552.80111293	Eh
Potential Energy	-3163.11372362	Eh
Kinetic Energy	1578.91799889	Eh
Virial Ratio	2.00334262
Dispersion correction	-0.020581803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.50087	9.15067	1.64980
y	8.42445	-8.41045	0.01401
z	-1.19265	0.56834	-0.62431
μ [Debye]			4.48382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19572473	Eh
Final Single Point Energy	-1584.21630654
CPCM Dielectric	-0.01927315	Eh
Nuclear Repulsion	1987.93968991	Eh
Dispersion correction	-0.020581803	Eh

Report data

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