Profenofos_CONF198_gas

Title:	Profenofos_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395729
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_CONF198_gas
Br	4.955366	0.029767	-0.060875
Cl	0.064428	1.218816	2.174694
S	-1.926619	-1.388074	0.644552
P	-2.057384	-0.070726	-0.958274
O	-0.943891	1.042109	-0.541657
O	-3.375041	0.801545	-0.805889
O	-1.918309	-0.691815	-2.281581
C	-2.684295	-2.859097	-0.142284
C	-4.187000	-2.767087	-0.347329
C	-4.978185	-2.570066	0.935085
C	0.383936	0.752261	-0.455374
C	-3.705938	1.524092	0.386446
C	1.004195	0.841214	0.785366
C	1.130349	0.417777	-1.573854
C	-5.205098	1.683341	0.450108
C	2.366931	0.628465	0.909466
C	2.492613	0.195535	-1.461240
C	3.102557	0.308517	-0.221056
H	-2.435522	-3.673531	0.540733
H	-2.163717	-3.042609	-1.080557
H	-4.414007	-1.973232	-1.061798
H	-4.498810	-3.697352	-0.830404
H	-4.780357	-3.369307	1.651387
H	-4.727686	-1.626564	1.420416
H	-6.049120	-2.565651	0.734184
H	-3.343327	0.988807	1.269018
H	-3.206910	2.494339	0.357015
H	0.642459	0.339016	-2.535956
H	-5.702971	0.715988	0.512579
H	-5.473379	2.258082	1.336582
H	-5.588007	2.212206	-0.421864
H	2.835073	0.708402	1.880476
H	3.067487	-0.060843	-2.340020

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	1.880495
Cl2	C13	1.719296
S3	P4	2.078835
S3	C8	1.832237
P4	O7	1.468412
P4	O5	1.628447
P4	O6	1.587545
O5	C11	1.361830
O6	C12	1.432910
C8	H19	1.091651
C8	C9	1.519418
C8	H20	1.088593
C9	H21	1.091881
C9	H22	1.093609
C9	C10	1.519663
C10	H25	1.089625
C10	H23	1.091334
C10	H24	1.090180
C11	C13	1.389989
C11	C14	1.385644
C12	C15	1.508938
C12	H26	1.094052
C12	H27	1.091455
C13	C16	1.384815
C14	H28	1.081610
C14	C17	1.384860
C15	H29	1.089749
C15	H30	1.090017
C15	H31	1.089336
C16	H32	1.080929
C16	C18	1.386215
C17	H33	1.080955
C17	C18	1.386670

Total SCF energy

	Value	Units
Total Energy	-4428.04749059	Eh
Nuclear Repulsion	2245.25955517	Eh
Electronic Energy	-6673.30704576	Eh
One Electron Energy	-10602.05542622	Eh
Two Electron Energy	3928.74838046	Eh
Potential Energy	-8847.51143505	Eh
Kinetic Energy	4419.46394446	Eh
Virial Ratio	2.00194221
Dispersion correction	-0.017597035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.32254	86.54651	-0.77603
y	-11.34330	11.22995	-0.11335
z	-0.21122	0.96538	0.75415
μ [Debye]			2.76555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04749059	Eh
Final Single Point Energy	-4428.06508763
Nuclear Repulsion	2245.25955517	Eh
Dispersion correction	-0.017597035	Eh

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