Profenofos_CONF795_gas

Title:	Profenofos_CONF795_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395587
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_CONF795_gas
Br	4.280494	1.596890	1.081319
Cl	0.123644	-2.002189	1.271039
S	-3.408789	-1.456634	-1.862692
P	-2.021041	-0.018358	-1.387192
O	-0.635371	-0.883101	-1.331625
O	-2.165612	0.376700	0.155694
O	-2.053022	1.096994	-2.345237
C	-3.129389	-2.788699	-0.637856
C	-3.740164	-2.535234	0.729342
C	-3.589759	-3.755264	1.628524
C	0.471840	-0.299604	-0.789782
C	-2.532473	1.699936	0.577989
C	0.948422	-0.744470	0.437544
C	1.135357	0.723208	-1.449417
C	-1.306172	2.542879	0.839900
C	2.087394	-0.188067	0.996635
C	2.270257	1.293452	-0.897512
C	2.738953	0.833160	0.323130
H	-2.061622	-2.993814	-0.573445
H	-3.591589	-3.659118	-1.108122
H	-3.259494	-1.675176	1.194216
H	-4.796007	-2.282008	0.614343
H	-2.540246	-4.014624	1.775229
H	-4.021611	-3.570855	2.611854
H	-4.089831	-4.629135	1.208234
H	-3.177280	2.173612	-0.164049
H	-3.114786	1.562051	1.488791
H	0.759949	1.069420	-2.402956
H	-0.749997	2.730071	-0.077849
H	-1.606285	3.507122	1.251537
H	-0.640124	2.064288	1.557735
H	2.447730	-0.550591	1.949034
H	2.778513	2.090727	-1.421194

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	1.880022
Cl2	C13	1.719543
S3	P4	2.054406
S3	C8	1.831034
P4	O5	1.634304
P4	O6	1.599209
P4	O7	1.470674
O5	C11	1.363810
O6	C12	1.436619
C8	H19	1.089196
C8	C9	1.518723
C8	H20	1.091974
C9	H22	1.091857
C9	C10	1.523031
C9	H21	1.089427
C10	H25	1.091039
C10	H23	1.090994
C10	H24	1.089698
C11	C13	1.389736
C11	C14	1.386188
C12	H27	1.089799
C12	H26	1.091222
C12	C15	1.510948
C13	C16	1.385433
C14	H28	1.081679
C14	C17	1.384838
C15	H31	1.089934
C15	H30	1.090540
C15	H29	1.089328
C16	H32	1.080893
C16	C18	1.386017
C17	H33	1.080840
C17	C18	1.386186

Total SCF energy

	Value	Units
Total Energy	-4428.04514385	Eh
Nuclear Repulsion	2284.71980300	Eh
Electronic Energy	-6712.76494685	Eh
One Electron Energy	-10680.75907972	Eh
Two Electron Energy	3967.99413287	Eh
Potential Energy	-8847.50704991	Eh
Kinetic Energy	4419.46190606	Eh
Virial Ratio	2.00194215
Dispersion correction	-0.019621821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.12063	63.89127	-0.22936
y	-19.55172	19.29969	-0.25202
z	-3.10051	4.19609	1.09559
μ [Debye]			2.91635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04514385	Eh
Final Single Point Energy	-4428.06476567
Nuclear Repulsion	2284.719803	Eh
Dispersion correction	-0.019621821	Eh

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