Tebupirimfos_CONF16_octanol

Title:	Tebupirimfos_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393070
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_CONF16_octanol
S	2.150170	-0.035856	2.075818
P	2.011006	-0.254014	0.175794
O	1.953492	1.048672	-0.724192
O	0.682768	-1.021471	-0.361911
O	3.121647	-1.134470	-0.537031
N	-2.348399	0.796769	0.508515
N	-2.869007	-1.145552	-0.692516
C	-4.693855	0.311978	-0.009126
C	-4.985693	1.392143	1.030062
C	-5.515558	-0.937934	0.319167
C	-5.090549	0.827136	-1.399825
C	-3.216545	-0.031832	-0.049256
C	2.626083	2.293826	-0.393575
C	-0.611220	-0.626522	-0.213714
C	-1.054553	0.513034	0.434044
C	-1.587660	-1.441103	-0.771706
C	4.107461	2.178691	-0.681419
C	1.946402	3.368046	-1.211157
C	3.802721	-2.230653	0.108963
C	2.930059	-3.452928	0.252803
H	-6.057378	1.597898	1.051112
H	-4.474991	2.328655	0.808152
H	-4.690720	1.081852	2.033913
H	-6.576611	-0.684456	0.355339
H	-5.387479	-1.719707	-0.428472
H	-5.243726	-1.353996	1.291241
H	-4.927535	0.071284	-2.169775
H	-4.521250	1.717122	-1.675586
H	-6.149215	1.094427	-1.414811
H	2.470012	2.488140	0.671482
H	-0.379796	1.214761	0.911198
H	-1.309464	-2.350927	-1.294914
H	4.289169	1.915846	-1.724657
H	4.589473	3.137057	-0.487009
H	4.593284	1.437461	-0.045549
H	2.083236	3.201606	-2.280925
H	2.376052	4.338640	-0.964356
H	0.877522	3.414274	-1.000325
H	4.657638	-2.436439	-0.532275
H	4.180550	-1.899163	1.078004
H	2.102328	-3.290103	0.944053
H	2.527595	-3.776385	-0.707225
H	3.534002	-4.267938	0.653940

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	1.917564
P2	O4	1.625525
P2	O3	1.584384
P2	O5	1.586457
O3	C13	1.453305
O4	C14	1.361011
O5	C19	1.443186
N6	C15	1.326683
N6	C12	1.323392
N7	C16	1.317373
N7	C12	1.332268
C8	C11	1.535187
C8	C9	1.527036
C8	C12	1.517320
C8	C10	1.531422
C9	H22	1.089548
C9	H23	1.091332
C9	H21	1.091461
C10	H26	1.091755
C10	H24	1.091509
C10	H25	1.089283
C11	H28	1.091889
C11	H29	1.091990
C11	H27	1.091196
C13	C17	1.513470
C13	H30	1.093829
C13	C18	1.511408
C14	C16	1.388644
C14	C15	1.383735
C15	H31	1.084156
C16	H32	1.085781
C17	H34	1.090228
C17	H35	1.090769
C17	H33	1.091078
C18	H36	1.091251
C18	H38	1.090455
C18	H37	1.089753
C19	C20	1.508703
C19	H39	1.088309
C19	H40	1.091641
C20	H43	1.090825
C20	H41	1.090632
C20	H42	1.090071

Solvation input


CPCM Dielectric	-0.01868252Eh
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	-1584.19552607	Eh
Nuclear Repulsion	1995.72934251	Eh
Electronic Energy	-3579.92486857	Eh
One Electron Energy	-6140.47915261	Eh
Two Electron Energy	2560.55428404	Eh
Potential Energy	-3163.10178712	Eh
Kinetic Energy	1578.90626105	Eh
Virial Ratio	2.00334996
Dispersion correction	-0.020593355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69519	14.17470	1.47951
y	6.91081	-6.84028	0.07053
z	-5.34885	4.56784	-0.78101
μ [Debye]			4.25620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19552607	Eh
Final Single Point Energy	-1584.21611942
CPCM Dielectric	-0.01868252	Eh
Nuclear Repulsion	1995.72934251	Eh
Dispersion correction	-0.020593355	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License