butamifos_CONF207_octanol

Title:	butamifos_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378635
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_CONF207_octanol
S	0.231717	2.464787	1.498899
P	0.788307	0.811507	0.682623
O	-0.158079	-0.495942	1.023879
O	0.705732	0.727227	-0.917464
O	0.142642	-2.434177	-0.908978
O	-0.748132	-1.637150	-2.679561
N	2.251440	0.285547	1.168126
N	-0.696433	-1.779224	-1.479666
C	3.012488	-0.839858	0.620123
C	4.034126	-0.354308	-0.407615
C	3.644238	-1.610649	1.768887
C	4.801562	-1.482376	-1.080574
C	-1.430644	-0.547842	0.540215
C	0.564277	1.870740	-1.780411
C	-1.725469	-1.146707	-0.685426
C	-2.456082	0.039454	1.260092
C	-3.767894	0.027514	0.793391
C	-3.020480	-1.144651	-1.177707
C	-4.034804	-0.569334	-0.436330
C	-0.881948	2.108075	-2.134820
C	-4.859760	0.640253	1.612310
H	2.306482	-1.501254	0.114106
H	4.732705	0.333942	0.079311
H	3.507535	0.226501	-1.168882
H	2.757013	0.910235	1.781160
H	2.888359	-1.916483	2.492524
H	4.387412	-1.001456	2.289515
H	4.142861	-2.511885	1.413453
H	5.467266	-2.000487	-0.389579
H	4.124120	-2.224716	-1.508439
H	5.418383	-1.098377	-1.893921
H	1.151860	1.641121	-2.668750
H	1.002141	2.753051	-1.310554
H	-2.220471	0.514990	2.203937
H	-3.241999	-1.607111	-2.130070
H	-5.045814	-0.586447	-0.821999
H	-1.317400	1.246462	-2.641466
H	-0.948666	2.959826	-2.813431
H	-1.479533	2.336964	-1.251989
H	-4.546585	1.589678	2.046593
H	-5.134173	-0.016703	2.440277
H	-5.756112	0.814993	1.019173

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	1.925989
P2	O4	1.604431
P2	N7	1.628836
P2	O3	1.649705
O3	C13	1.362368
O4	C14	1.439552
O5	N8	1.207764
O6	N8	1.209382
N7	H25	1.010767
N7	C9	1.464936
N8	C15	1.445618
C9	C10	1.528316
C9	C11	1.520817
C9	H22	1.091761
C10	H23	1.094896
C10	H24	1.092778
C10	C12	1.521305
C11	H28	1.089580
C11	H26	1.090201
C11	H27	1.092921
C12	H31	1.090622
C12	H29	1.090447
C12	H30	1.092275
C13	C15	1.395621
C13	C16	1.383713
C14	H32	1.089553
C14	H33	1.091313
C14	C20	1.507813
C15	C18	1.385424
C16	H34	1.082816
C16	C17	1.392409
C17	C21	1.496078
C17	C19	1.392725
C18	H35	1.081635
C18	C19	1.381840
C19	H36	1.082208
C20	H37	1.090269
C20	H38	1.091075
C20	H39	1.090362
C21	H41	1.091981
C21	H42	1.088941
C21	H40	1.089995

Solvation input


CPCM Dielectric	-0.02368110Eh
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	-1658.12349597	Eh
Nuclear Repulsion	2228.80576102	Eh
Electronic Energy	-3886.92925699	Eh
One Electron Energy	-6708.23560072	Eh
Two Electron Energy	2821.30634372	Eh
Potential Energy	-3310.85289915	Eh
Kinetic Energy	1652.72940317	Eh
Virial Ratio	2.00326375
Dispersion correction	-0.024229458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.22114	-11.92869	-0.70754
y	0.71267	-0.27774	0.43493
z	-2.86480	2.92055	0.05575
μ [Debye]			2.11579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12349597	Eh
Final Single Point Energy	-1658.14772543
CPCM Dielectric	-0.0236811	Eh
Nuclear Repulsion	2228.80576102	Eh
Dispersion correction	-0.024229458	Eh

Report data

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