Tebupirimfos_CONF128_octanol

Title:	Tebupirimfos_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393084
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_CONF128_octanol
S	1.895949	0.149716	1.766304
P	1.984205	0.143779	-0.153310
O	3.180728	0.855944	-0.899032
O	0.726588	0.879241	-0.896640
O	1.986894	-1.278701	-0.861301
N	-2.440660	-0.835665	-1.126636
N	-2.496620	0.628988	0.708606
C	-4.460103	-0.723722	0.260785
C	-4.971220	-1.788835	-0.704591
C	-5.377893	0.502645	0.192994
C	-4.470601	-1.286735	1.687048
C	-3.047031	-0.292238	-0.081037
C	3.842073	2.106114	-0.547562
C	-0.550173	0.477233	-0.612513
C	-1.198268	-0.457552	-1.394057
C	-1.260675	1.012559	0.450584
C	2.863254	3.210906	-0.211008
C	4.871108	1.866872	0.536748
C	2.097532	-2.537058	-0.164298
C	0.740995	-3.091659	0.191006
H	-5.985344	-2.078563	-0.423197
H	-4.355193	-2.688671	-0.687346
H	-5.005223	-1.429310	-1.733481
H	-5.064904	1.279980	0.890212
H	-5.394493	0.935652	-0.809290
H	-6.401234	0.219117	0.446396
H	-5.480622	-1.599282	1.958918
H	-4.143733	-0.545255	2.416263
H	-3.819576	-2.158662	1.778793
H	4.357013	2.365567	-1.473113
H	-0.712757	-0.901414	-2.257044
H	-0.821570	1.771077	1.089897
H	2.320693	3.016776	0.715431
H	3.421224	4.137473	-0.072702
H	2.145685	3.378863	-1.013763
H	4.408641	1.640072	1.496807
H	5.474779	2.766955	0.658338
H	5.544519	1.051135	0.272231
H	2.622124	-3.196468	-0.854129
H	2.719343	-2.418150	0.724172
H	0.121276	-3.239490	-0.693660
H	0.871693	-4.062650	0.671154
H	0.209557	-2.444012	0.888791

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	1.921651
P2	O4	1.635556
P2	O5	1.588933
P2	O3	1.579540
O3	C13	1.457338
O4	C14	1.368378
O5	C19	1.442746
N6	C12	1.325246
N6	C15	1.325904
N7	C16	1.319569
N7	C12	1.332346
C8	C11	1.533401
C8	C9	1.525666
C8	C12	1.516507
C8	C10	1.533268
C9	H21	1.091592
C9	H22	1.090638
C9	H23	1.090426
C10	H26	1.091709
C10	H25	1.091945
C10	H24	1.090103
C11	H28	1.090133
C11	H27	1.091669
C11	H29	1.092020
C13	H30	1.090469
C13	C17	1.513909
C13	C18	1.513895
C14	C15	1.380095
C14	C16	1.386204
C15	H31	1.085118
C16	H32	1.084843
C17	H34	1.090406
C17	H35	1.089739
C17	H33	1.091031
C18	H38	1.090357
C18	H37	1.090574
C18	H36	1.089508
C19	C20	1.507984
C19	H39	1.088984
C19	H40	1.090948
C20	H41	1.090202
C20	H43	1.090310
C20	H42	1.091076

Solvation input


CPCM Dielectric	-0.01820432Eh
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	-1584.19144272	Eh
Nuclear Repulsion	2031.52704264	Eh
Electronic Energy	-3615.71848537	Eh
One Electron Energy	-6212.29350801	Eh
Two Electron Energy	2596.57502264	Eh
Potential Energy	-3163.10904063	Eh
Kinetic Energy	1578.91759790	Eh
Virial Ratio	2.00334016
Dispersion correction	-0.022169746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.13866	15.28648	1.14781
y	-3.89771	3.96504	0.06734
z	3.60635	-4.17004	-0.56369
μ [Debye]			3.25485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19144272	Eh
Final Single Point Energy	-1584.21361247
CPCM Dielectric	-0.01820432	Eh
Nuclear Repulsion	2031.52704264	Eh
Dispersion correction	-0.022169746	Eh

Report data

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