Profenofos_CONF62_water

Title:	Profenofos_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395197
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF62_water
Br	4.249710	-1.130225	0.099591
Cl	-0.294793	1.098535	2.251886
S	-2.896171	-0.682564	0.323820
P	-2.387987	0.726988	-1.106953
O	-1.097273	1.547140	-0.537353
O	-3.489728	1.855157	-1.057527
O	-2.199941	0.156477	-2.458804
C	-2.455846	-2.255974	-0.511606
C	-0.981528	-2.607344	-0.456763
C	-0.449898	-2.799013	0.953171
C	0.121732	0.940312	-0.409708
C	-3.648917	2.924198	-0.095525
C	0.618370	0.666420	0.859327
C	0.883113	0.628116	-1.524657
C	-3.997850	2.434848	1.287296
C	1.852364	0.056240	1.019332
C	2.118104	0.018408	-1.380946
C	2.585711	-0.273797	-0.108789
H	-2.833342	-2.222521	-1.531649
H	-3.049570	-2.996621	0.027636
H	-0.861212	-3.535955	-1.021123
H	-0.397607	-1.853319	-0.988094
H	-0.571303	-1.899875	1.558111
H	-0.972224	-3.611535	1.461738
H	0.611980	-3.044760	0.939495
H	-2.747254	3.536318	-0.085322
H	-4.457726	3.526867	-0.502913
H	0.516891	0.869464	-2.513141
H	-4.869144	1.780556	1.277416
H	-3.168162	1.916406	1.768305
H	-4.238656	3.299717	1.905927
H	2.216873	-0.157805	2.014929
H	2.695641	-0.222125	-2.262690

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.883025
Cl2	C13	1.720410
S3	C8	1.835059
S3	P4	2.071762
P4	O7	1.479306
P4	O5	1.631881
P4	O6	1.577670
O5	C11	1.367665
O6	C12	1.446941
C8	C9	1.516602
C8	H20	1.091718
C8	H19	1.088168
C9	H22	1.091710
C9	H21	1.093296
C9	C10	1.518974
C10	H24	1.091630
C10	H25	1.090029
C10	H23	1.090477
C11	C13	1.390006
C11	C14	1.385741
C12	H26	1.089858
C12	H27	1.087817
C12	C15	1.507784
C13	C16	1.385880
C14	C17	1.384774
C14	H28	1.081419
C15	H29	1.089655
C15	H30	1.090199
C15	H31	1.090271
C16	H32	1.081617
C16	C18	1.385417
C17	C18	1.386515
C17	H33	1.081146

Solvation input


CPCM Dielectric	-0.02487416Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05378932	Eh
Nuclear Repulsion	2331.19901828	Eh
Electronic Energy	-6759.25280761	Eh
One Electron Energy	-10774.35854981	Eh
Two Electron Energy	4015.10574221	Eh
Potential Energy	-8847.46993069	Eh
Kinetic Energy	4419.41614136	Eh
Virial Ratio	2.00195448
Dispersion correction	-0.020975339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.64164	57.58915	-0.05249
y	4.12401	-3.99543	0.12858
z	-1.08260	2.26815	1.18555
μ [Debye]			3.03404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05378932	Eh
Final Single Point Energy	-4428.07476466
CPCM Dielectric	-0.02487416	Eh
Nuclear Repulsion	2331.19901828	Eh
Dispersion correction	-0.020975339	Eh

Report data

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