Tebupirimfos_CONF56_octanol

Title:	Tebupirimfos_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392947
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_CONF56_octanol
S	1.738957	-0.303636	1.844266
P	1.917963	-0.058528	-0.049002
O	3.092769	0.870664	-0.562361
O	0.647889	0.628755	-0.795992
O	2.078077	-1.352690	-0.956472
N	-2.868396	1.139490	-0.352343
N	-2.422770	-1.133712	0.006351
C	-4.732746	-0.330069	0.169023
C	-5.474739	-0.041878	-1.141986
C	-5.226598	0.632044	1.254847
C	-5.017081	-1.765264	0.601722
C	-3.251115	-0.103408	-0.064862
C	3.665863	1.963879	0.206117
C	-0.655056	0.335816	-0.520477
C	-1.586543	1.360916	-0.568901
C	-1.134381	-0.926802	-0.225093
C	4.988912	2.288441	-0.448506
C	2.716961	3.141701	0.236590
C	3.032365	-2.387885	-0.634123
C	2.321713	-3.616712	-0.129747
H	-6.547044	-0.198979	-1.009662
H	-5.141143	-0.702902	-1.944654
H	-5.327485	0.987271	-1.471431
H	-5.078515	1.674208	0.972633
H	-6.294064	0.483338	1.428846
H	-4.712269	0.463888	2.203415
H	-4.709313	-2.492095	-0.150301
H	-6.089357	-1.891424	0.762916
H	-4.511809	-2.019739	1.534573
H	3.839406	1.602318	1.223279
H	-1.278363	2.376193	-0.799157
H	-0.488092	-1.796112	-0.180396
H	5.494176	3.067656	0.122108
H	5.646143	1.418682	-0.474487
H	4.853678	2.653198	-1.468100
H	3.184581	3.968333	0.772388
H	1.786871	2.906974	0.756373
H	2.476917	3.486013	-0.770444
H	3.571359	-2.592702	-1.558249
H	3.759839	-2.030303	0.097748
H	3.051964	-4.408820	0.039258
H	1.811542	-3.424965	0.813744
H	1.595366	-3.983832	-0.854821

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	1.917442
P2	O4	1.625866
P2	O3	1.583384
P2	O5	1.588708
O3	C13	1.453999
O4	C14	1.363594
O5	C19	1.444369
N6	C12	1.331884
N6	C15	1.318740
N7	C12	1.323916
N7	C16	1.325264
C8	C12	1.517006
C8	C11	1.525732
C8	C10	1.532503
C8	C9	1.533738
C9	H23	1.090580
C9	H21	1.091801
C9	H22	1.092023
C10	H24	1.089807
C10	H25	1.091729
C10	H26	1.092059
C11	H28	1.091639
C11	H29	1.090994
C11	H27	1.090203
C13	H30	1.093372
C13	C18	1.512815
C13	C17	1.511400
C14	C15	1.385945
C14	C16	1.382465
C15	H31	1.085716
C16	H32	1.084153
C17	H33	1.089985
C17	H34	1.090462
C17	H35	1.091287
C18	H36	1.090444
C18	H37	1.091026
C18	H38	1.091004
C19	C20	1.506465
C19	H39	1.089254
C19	H40	1.092117
C20	H43	1.089995
C20	H41	1.090534
C20	H42	1.089595

Solvation input


CPCM Dielectric	-0.01930569Eh
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	-1584.19607537	Eh
Nuclear Repulsion	1992.47582959	Eh
Electronic Energy	-3576.67190495	Eh
One Electron Energy	-6134.08324729	Eh
Two Electron Energy	2557.41134234	Eh
Potential Energy	-3163.12300193	Eh
Kinetic Energy	1578.92692656	Eh
Virial Ratio	2.00333717
Dispersion correction	-0.020624811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.28991	12.05868	1.76877
y	-0.16983	0.36463	0.19480
z	-0.04042	-0.56999	-0.61041
μ [Debye]			4.78175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19607537	Eh
Final Single Point Energy	-1584.21670018
CPCM Dielectric	-0.01930569	Eh
Nuclear Repulsion	1992.47582959	Eh
Dispersion correction	-0.020624811	Eh

Report data

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