Tebupirimfos_CONF337_octanol

Title:	Tebupirimfos_CONF337_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393008
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_CONF337_octanol
S	3.719436	-0.314174	1.430439
P	2.233473	-0.218473	0.227337
O	2.193999	0.951373	-0.843967
O	0.862959	-0.054660	1.092221
O	1.977630	-1.430629	-0.763606
N	-2.704178	-0.109493	1.275715
N	-2.126170	0.021642	-0.989144
C	-4.482900	-0.039492	-0.417583
C	-4.747625	-1.281031	-1.277773
C	-4.772447	1.218793	-1.243182
C	-5.402398	-0.065039	0.799483
C	-3.021676	-0.039796	-0.010576
C	2.412758	2.339294	-0.451135
C	-0.423884	-0.055339	0.640652
C	-1.421956	-0.119273	1.598162
C	-0.840338	0.015806	-0.681785
C	3.747067	2.777301	-1.009603
C	1.249289	3.153133	-0.969850
C	2.312729	-2.794687	-0.440582
C	1.353047	-3.403982	0.550463
H	-5.791676	-1.302787	-1.596332
H	-4.552822	-2.201672	-0.723521
H	-4.126495	-1.291112	-2.173987
H	-4.595539	2.128337	-0.665222
H	-4.155131	1.265737	-2.140350
H	-5.817768	1.227870	-1.558038
H	-6.443134	-0.065621	0.469927
H	-5.260012	0.806391	1.440071
H	-5.249816	-0.954399	1.411878
H	2.439978	2.405162	0.640659
H	-1.169189	-0.176244	2.652449
H	-0.150477	0.075306	-1.514287
H	4.560906	2.168572	-0.615110
H	3.761042	2.715879	-2.098983
H	3.940131	3.812901	-0.728161
H	1.176002	3.097227	-2.057212
H	1.390027	4.199416	-0.696706
H	0.302628	2.824977	-0.539280
H	2.274676	-3.318462	-1.394250
H	3.340499	-2.836309	-0.074745
H	0.321320	-3.337194	0.204726
H	1.596233	-4.460210	0.670053
H	1.425883	-2.938921	1.534026

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	1.914340
P2	O4	1.628855
P2	O5	1.586425
P2	O3	1.586755
O3	C13	1.458937
O4	C14	1.363774
O5	C19	1.441281
N6	C15	1.322180
N6	C12	1.326728
N7	C16	1.322069
N7	C12	1.327893
C8	C12	1.516849
C8	C10	1.532557
C8	C11	1.525575
C8	C9	1.533436
C9	H23	1.090460
C9	H22	1.092119
C9	H21	1.091786
C10	H25	1.090043
C10	H26	1.091748
C10	H24	1.092064
C11	H29	1.090537
C11	H27	1.091668
C11	H28	1.090879
C13	H30	1.094118
C13	C17	1.511330
C13	C18	1.511641
C14	C16	1.388285
C14	C15	1.384580
C15	H31	1.085660
C16	H32	1.082824
C17	H35	1.090390
C17	H34	1.091200
C17	H33	1.090188
C18	H38	1.090525
C18	H36	1.091262
C18	H37	1.090469
C19	H39	1.088701
C19	H40	1.091733
C19	C20	1.508111
C20	H42	1.090440
C20	H43	1.090405
C20	H41	1.090163

Solvation input


CPCM Dielectric	-0.01953547Eh
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	-1584.19485815	Eh
Nuclear Repulsion	2018.30757953	Eh
Electronic Energy	-3602.50243768	Eh
One Electron Energy	-6185.04640387	Eh
Two Electron Energy	2582.54396619	Eh
Potential Energy	-3163.10522059	Eh
Kinetic Energy	1578.91036244	Eh
Virial Ratio	2.00334693
Dispersion correction	-0.021911246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.31772	22.14068	-0.17704
y	3.94939	-3.84857	0.10082
z	-9.47586	8.83517	-0.64069
μ [Debye]			1.70885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19485815	Eh
Final Single Point Energy	-1584.2167694
CPCM Dielectric	-0.01953547	Eh
Nuclear Repulsion	2018.30757953	Eh
Dispersion correction	-0.021911246	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License