butamifos_CONF114_octanol

Title:	butamifos_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378644
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butamifos_CONF114_octanol
S	0.043687	2.124148	1.795842
P	0.677927	0.640538	0.745302
O	-0.259723	-0.714739	0.830697
O	0.649483	0.818747	-0.846697
O	-0.793451	-1.078701	-3.009332
O	0.067433	-2.250334	-1.443198
N	2.161567	0.097660	1.154866
N	-0.762716	-1.484102	-1.871459
C	2.857905	-1.058299	0.580569
C	4.351603	-0.758353	0.481076
C	2.606695	-2.320308	1.393633
C	4.698960	0.431106	-0.396065
C	-1.531281	-0.700289	0.346385
C	0.605865	2.098097	-1.502904
C	-1.810549	-1.045399	-0.976065
C	-2.569075	-0.309561	1.171733
C	-3.882157	-0.269288	0.709870
C	-3.106119	-0.983950	-1.461051
C	-4.134861	-0.607031	-0.616871
C	1.942484	2.795770	-1.506864
C	-4.984172	0.136677	1.636423
H	2.471946	-1.201692	-0.431370
H	4.842504	-1.653844	0.091976
H	4.751250	-0.608405	1.489530
H	2.477997	0.380237	2.073801
H	2.976026	-2.204160	2.414703
H	3.123140	-3.172069	0.949109
H	1.547486	-2.566923	1.445397
H	4.287477	1.360169	-0.003278
H	5.780204	0.556055	-0.464864
H	4.320413	0.300018	-1.411304
H	-0.158518	2.719283	-1.033182
H	0.279498	1.877153	-2.518359
H	-2.342563	-0.033058	2.193767
H	-3.315943	-1.250640	-2.488031
H	-5.146844	-0.577336	-0.998730
H	2.277708	3.040937	-0.498623
H	1.848531	3.732406	-2.058701
H	2.709094	2.195677	-1.996091
H	-5.119440	-0.604079	2.426698
H	-5.932329	0.242580	1.111907
H	-4.758326	1.085707	2.124171

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	1.925355
P2	O4	1.602195
P2	N7	1.632068
P2	O3	1.650229
O3	C13	1.360745
O4	C14	1.438488
O5	N8	1.208325
O6	N8	1.208167
N7	C9	1.466610
N7	H25	1.012136
N8	C15	1.446425
C9	H22	1.092496
C9	C10	1.526761
C9	C11	1.522119
C10	H23	1.092834
C10	H24	1.095072
C10	C12	1.518172
C11	H26	1.092007
C11	H28	1.088771
C11	H27	1.090786
C12	H31	1.091417
C12	H30	1.090612
C12	H29	1.089384
C13	C15	1.394979
C13	C16	1.382347
C14	H32	1.091234
C14	H33	1.089257
C14	C20	1.507751
C15	C18	1.384734
C16	H34	1.082735
C16	C17	1.392524
C17	C21	1.495909
C17	C19	1.392182
C18	H35	1.081590
C18	C19	1.383119
C19	H36	1.082039
C20	H37	1.090427
C20	H38	1.091164
C20	H39	1.089562
C21	H42	1.090671
C21	H41	1.088731
C21	H40	1.091582

Solvation input


CPCM Dielectric	-0.02358783Eh
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	-1658.12450264	Eh
Nuclear Repulsion	2226.25163502	Eh
Electronic Energy	-3884.37613766	Eh
One Electron Energy	-6703.20172348	Eh
Two Electron Energy	2818.82558582	Eh
Potential Energy	-3310.87306286	Eh
Kinetic Energy	1652.74856022	Eh
Virial Ratio	2.00325273
Dispersion correction	-0.024025434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.60046	-16.20345	-0.60299
y	3.30344	-3.17134	0.13210
z	1.48758	-1.05417	0.43341
μ [Debye]			1.91715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12450264	Eh
Final Single Point Energy	-1658.14852807
CPCM Dielectric	-0.02358783	Eh
Nuclear Repulsion	2226.25163502	Eh
Dispersion correction	-0.024025434	Eh

Report data

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