Profenofos_CONF350_water

Title:	Profenofos_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395292
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_CONF350_water
Br	4.655917	1.235548	-0.430366
Cl	0.789018	-2.419124	0.991314
S	-3.764228	-1.165577	0.353666
P	-2.342612	0.269821	-0.034845
O	-1.049132	-0.197566	0.832874
O	-2.806695	1.502150	0.853393
O	-2.044796	0.508158	-1.465630
C	-3.617295	-2.199135	-1.156972
C	-2.361013	-3.045622	-1.226861
C	-2.243929	-4.064321	-0.107890
C	0.228205	0.174014	0.520061
C	-3.914672	2.349693	0.463472
C	1.214410	-0.805288	0.570919
C	0.577334	1.474415	0.191492
C	-3.475171	3.448058	-0.471423
C	2.537521	-0.495440	0.300950
C	1.894363	1.796187	-0.091463
C	2.864093	0.807648	-0.038676
H	-3.719346	-1.548087	-2.022972
H	-4.507703	-2.828898	-1.119048
H	-2.389906	-3.561168	-2.190694
H	-1.475986	-2.406479	-1.255866
H	-2.179114	-3.587160	0.870185
H	-3.105803	-4.733794	-0.095927
H	-1.351273	-4.676491	-0.233877
H	-4.709764	1.745365	0.020852
H	-4.293573	2.759256	1.397577
H	-0.167767	2.259090	0.173255
H	-4.315938	4.121229	-0.639975
H	-2.661252	4.033442	-0.043825
H	-3.159333	3.061755	-1.439200
H	3.287403	-1.273111	0.351104
H	2.141992	2.817058	-0.346668

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	1.883389
Cl2	C13	1.721092
S3	P4	2.057256
S3	C8	1.836262
P4	O6	1.588387
P4	O7	1.480758
P4	O5	1.626185
O5	C11	1.366570
O6	C12	1.448441
C8	H20	1.091268
C8	H19	1.088225
C8	C9	1.516466
C9	C10	1.517746
C9	H21	1.093433
C9	H22	1.092070
C10	H25	1.089706
C10	H23	1.090190
C10	H24	1.091405
C11	C14	1.385962
C11	C13	1.390762
C12	H27	1.088053
C12	H26	1.092381
C12	C15	1.507845
C13	C16	1.385464
C14	C17	1.384979
C14	H28	1.082231
C15	H30	1.089944
C15	H31	1.088842
C15	H29	1.090164
C16	H32	1.081485
C16	C18	1.385653
C17	C18	1.385775
C17	H33	1.081031

Solvation input


CPCM Dielectric	-0.02450209Eh
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	-4428.05511906	Eh
Nuclear Repulsion	2239.29033149	Eh
Electronic Energy	-6667.34545055	Eh
One Electron Energy	-10591.25467822	Eh
Two Electron Energy	3923.90922766	Eh
Potential Energy	-8847.48079413	Eh
Kinetic Energy	4419.42567507	Eh
Virial Ratio	2.00195262
Dispersion correction	-0.017778948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.79230	71.33605	-1.45625
y	-12.00389	12.41312	0.40923
z	-3.44709	3.55813	0.11104
μ [Debye]			3.85522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05511906	Eh
Final Single Point Energy	-4428.07289801
CPCM Dielectric	-0.02450209	Eh
Nuclear Repulsion	2239.29033149	Eh
Dispersion correction	-0.017778948	Eh

Report data

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