Profenofos_CONF782_water

Title:	Profenofos_CONF782_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395141
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_CONF782_water
Br	4.492182	1.860218	-0.513557
Cl	-0.259593	1.533333	2.252055
S	-3.064416	-2.233444	1.130834
P	-1.762969	-1.199052	-0.090413
O	-0.531902	-1.097210	0.973016
O	-2.279026	0.301688	-0.181241
O	-1.420405	-1.821265	-1.392171
C	-3.883380	-3.377242	-0.050420
C	-5.183411	-2.849833	-0.624388
C	-5.037189	-1.611838	-1.490265
C	0.611022	-0.423875	0.617190
C	-2.342820	1.045738	-1.421860
C	0.864139	0.830990	1.156152
C	1.523546	-0.996639	-0.253270
C	-1.034628	1.727802	-1.731773
C	2.020868	1.519378	0.825229
C	2.683653	-0.321496	-0.593130
C	2.917522	0.934678	-0.055117
H	-4.060910	-4.272613	0.545260
H	-3.169476	-3.645532	-0.827737
H	-5.608499	-3.664620	-1.217174
H	-5.890109	-2.660031	0.186136
H	-4.739627	-0.741844	-0.903674
H	-4.298804	-1.759765	-2.279983
H	-5.985099	-1.364161	-1.967923
H	-2.649860	0.388193	-2.235530
H	-3.136146	1.774694	-1.267866
H	1.339108	-1.983673	-0.655117
H	-0.734930	2.403446	-0.930997
H	-0.231165	1.011360	-1.907746
H	-1.154301	2.319685	-2.639895
H	2.200853	2.497005	1.251228
H	3.386062	-0.784541	-1.272110

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	1.883174
Cl2	C13	1.719611
S3	C8	1.836937
S3	P4	2.062808
P4	O7	1.482927
P4	O6	1.589586
P4	O5	1.629963
O5	C11	1.373415
O6	C12	1.448039
C8	H19	1.089973
C8	H20	1.088972
C8	C9	1.515810
C9	C10	1.517813
C9	H21	1.093605
C9	H22	1.091969
C10	H25	1.089970
C10	H23	1.090652
C10	H24	1.091215
C11	C13	1.388969
C11	C14	1.385085
C12	H27	1.088328
C12	H26	1.090274
C12	C15	1.507522
C13	C16	1.386149
C14	C17	1.384619
C14	H28	1.081543
C15	H30	1.090783
C15	H29	1.089750
C15	H31	1.090565
C16	H32	1.081492
C16	C18	1.385955
C17	C18	1.386408
C17	H33	1.081112

Solvation input


CPCM Dielectric	-0.02337326Eh
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	-4428.05327113	Eh
Nuclear Repulsion	2261.68262346	Eh
Electronic Energy	-6689.73589459	Eh
One Electron Energy	-10635.87401228	Eh
Two Electron Energy	3946.13811769	Eh
Potential Energy	-8847.47700102	Eh
Kinetic Energy	4419.42372988	Eh
Virial Ratio	2.00195264
Dispersion correction	-0.019281521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.42656	71.46460	-0.96195
y	-28.06385	28.08609	0.02224
z	-13.36148	12.62394	-0.73754
μ [Debye]			3.08158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05327113	Eh
Final Single Point Energy	-4428.07255266
CPCM Dielectric	-0.02337326	Eh
Nuclear Repulsion	2261.68262346	Eh
Dispersion correction	-0.019281521	Eh

Report data

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