Profenofos_CONF617_water

Title:	Profenofos_CONF617_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395199
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_CONF617_water
Br	4.650338	0.067620	0.942589
Cl	0.469951	-0.355991	-2.614217
S	-1.759391	-1.410306	0.070433
P	-2.286621	0.565391	-0.214463
O	-0.974556	1.360341	-0.743919
O	-2.380609	1.135224	1.265558
O	-3.415582	0.827179	-1.133943
C	-2.440036	-2.235187	-1.424594
C	-3.688572	-3.041790	-1.116087
C	-4.891178	-2.220491	-0.685803
C	0.298171	1.063832	-0.331608
C	-3.379873	0.684642	2.213844
C	1.099475	0.263320	-1.138135
C	0.806432	1.579531	0.847515
C	-4.750668	1.238581	1.918950
C	2.400902	-0.032409	-0.768513
C	2.106846	1.292809	1.231023
C	2.889119	0.482359	0.422782
H	-1.636892	-2.882716	-1.773854
H	-2.618339	-1.490554	-2.198908
H	-3.930775	-3.595119	-2.027986
H	-3.456317	-3.793881	-0.358540
H	-4.708265	-1.690403	0.250777
H	-5.165077	-1.484220	-1.442234
H	-5.754928	-2.866260	-0.527164
H	-3.389623	-0.406943	2.239922
H	-3.017434	1.036319	3.177389
H	0.192401	2.218604	1.467554
H	-5.415128	0.966719	2.739398
H	-4.736391	2.325894	1.849213
H	-5.177541	0.832472	1.002837
H	3.009242	-0.659016	-1.406487
H	2.487251	1.704338	2.155552

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	1.882578
Cl2	C13	1.720077
S3	C8	1.838155
S3	P4	2.064586
P4	O5	1.622894
P4	O6	1.588712
P4	O7	1.479368
O5	C11	1.370311
O6	C12	1.449413
C8	H19	1.089182
C8	C9	1.518100
C8	H20	1.088959
C9	C10	1.518531
C9	H21	1.093798
C9	H22	1.092456
C10	H23	1.091619
C10	H25	1.090068
C10	H24	1.090552
C11	C14	1.383693
C11	C13	1.390465
C12	H26	1.091940
C12	C15	1.507611
C12	H27	1.087868
C13	C16	1.384842
C14	C17	1.385772
C14	H28	1.081618
C15	H29	1.090207
C15	H30	1.089641
C15	H31	1.089224
C16	C18	1.386552
C16	H32	1.081538
C17	H33	1.081119
C17	C18	1.386374

Solvation input


CPCM Dielectric	-0.02707770Eh
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	-4428.05419240	Eh
Nuclear Repulsion	2266.60250356	Eh
Electronic Energy	-6694.65669596	Eh
One Electron Energy	-10645.54628762	Eh
Two Electron Energy	3950.88959167	Eh
Potential Energy	-8847.47799551	Eh
Kinetic Energy	4419.42380311	Eh
Virial Ratio	2.00195283
Dispersion correction	-0.018197839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.41591	82.39508	-0.02083
y	-9.72632	8.57109	-1.15522
z	-0.14874	1.81273	1.66399
μ [Debye]			5.14916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0541924	Eh
Final Single Point Energy	-4428.07239024
CPCM Dielectric	-0.0270777	Eh
Nuclear Repulsion	2266.60250356	Eh
Dispersion correction	-0.018197839	Eh

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