butamifos_CONF206_octanol

Title:	butamifos_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378636
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_CONF206_octanol
S	0.114339	2.206789	1.799196
P	0.740837	0.704703	0.769450
O	-0.208689	-0.641025	0.858616
O	0.726497	0.854260	-0.824701
O	-0.836542	-1.124075	-2.977714
O	0.063883	-2.220679	-1.380071
N	2.214875	0.157766	1.192066
N	-0.774514	-1.471346	-1.820971
C	2.939241	-0.948742	0.560607
C	4.336894	-0.473133	0.167004
C	2.952994	-2.162882	1.476783
C	5.144818	-1.516213	-0.592248
C	-1.485741	-0.605607	0.388095
C	0.869459	2.117040	-1.500305
C	-1.792968	-0.980672	-0.920472
C	-2.502220	-0.161254	1.213886
C	-3.820185	-0.099648	0.769346
C	-3.095567	-0.904319	-1.386975
C	-4.101897	-0.475853	-0.541526
C	-0.447848	2.521360	-2.114869
C	-4.898032	0.363842	1.697838
H	2.405849	-1.211868	-0.355525
H	4.879868	-0.165489	1.067603
H	4.229603	0.421790	-0.451578
H	2.564986	0.465768	2.089669
H	3.420062	-3.020620	0.992496
H	1.938349	-2.454328	1.750244
H	3.505867	-1.955046	2.396101
H	5.402506	-2.375353	0.028400
H	4.596812	-1.887100	-1.461768
H	6.081029	-1.088651	-0.954141
H	1.636064	1.972635	-2.261774
H	1.227101	2.883027	-0.808663
H	-2.254563	0.141401	2.223616
H	-3.328375	-1.197983	-2.401598
H	-5.118944	-0.436171	-0.909266
H	-1.215477	2.659898	-1.351992
H	-0.799448	1.778668	-2.832266
H	-0.326506	3.466937	-2.645071
H	-5.070750	-0.369251	2.488094
H	-5.840415	0.517699	1.174793
H	-4.622537	1.299742	2.185134

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	1.925912
P2	N7	1.628046
P2	O4	1.601215
P2	O3	1.649404
O3	C13	1.361435
O4	C14	1.439268
O5	N8	1.209338
O6	N8	1.207809
N7	H25	1.011501
N7	C9	1.465540
N8	C15	1.445305
C9	C10	1.527927
C9	C11	1.521086
C9	H22	1.092264
C10	H24	1.093180
C10	H23	1.095693
C10	C12	1.522242
C11	H26	1.090138
C11	H27	1.090516
C11	H28	1.092708
C12	H31	1.090994
C12	H29	1.090747
C12	H30	1.092672
C13	C15	1.395496
C13	C16	1.382971
C14	H33	1.092251
C14	H32	1.090124
C14	C20	1.508795
C15	C18	1.385720
C16	H34	1.082815
C16	C17	1.392280
C17	C21	1.496220
C17	C19	1.392579
C18	H35	1.081618
C18	C19	1.382414
C19	H36	1.082216
C20	H38	1.090813
C20	H39	1.090850
C20	H37	1.091068
C21	H40	1.091678
C21	H41	1.088730
C21	H42	1.090534

Solvation input


CPCM Dielectric	-0.02378127Eh
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	-1658.12486701	Eh
Nuclear Repulsion	2216.35315215	Eh
Electronic Energy	-3874.47801916	Eh
One Electron Energy	-6683.42461136	Eh
Two Electron Energy	2808.94659220	Eh
Potential Energy	-3310.84928037	Eh
Kinetic Energy	1652.72441336	Eh
Virial Ratio	2.00326761
Dispersion correction	-0.023516355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.66359	-13.18834	-0.52475
y	-0.33519	0.55523	0.22004
z	-0.50688	0.91341	0.40653
μ [Debye]			1.77752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12486701	Eh
Final Single Point Energy	-1658.14838336
CPCM Dielectric	-0.02378127	Eh
Nuclear Repulsion	2216.35315215	Eh
Dispersion correction	-0.023516355	Eh

Report data

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