Profenofos_CONF426_gas

Title:	Profenofos_CONF426_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395686
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_CONF426_gas
Br	4.272148	-1.312831	-0.243167
Cl	0.340827	1.408789	2.480644
S	-2.664371	-0.228776	1.042094
P	-2.277229	1.090897	-0.513688
O	-0.862131	1.810042	-0.155710
O	-3.187759	2.355093	-0.204115
O	-2.356703	0.483067	-1.854737
C	-2.447171	-1.846589	0.216305
C	-1.010016	-2.334418	0.197322
C	-0.909050	-3.747980	-0.359889
C	0.290340	1.085433	-0.192729
C	-4.433162	2.545645	-0.893156
C	0.968502	0.827404	0.993788
C	0.812164	0.626287	-1.392981
C	-5.508345	1.578020	-0.451958
C	2.157782	0.114555	0.981968
C	1.997695	-0.088513	-1.415575
C	2.660031	-0.343876	-0.224921
H	-2.866849	-1.787009	-0.787091
H	-3.077453	-2.522675	0.797684
H	-0.403583	-1.659760	-0.408828
H	-0.598322	-2.297710	1.207983
H	-1.293770	-3.803385	-1.378987
H	0.127748	-4.082099	-0.381232
H	-1.471835	-4.459694	0.246263
H	-4.718912	3.570468	-0.662277
H	-4.269798	2.477480	-1.970266
H	0.285218	0.831802	-2.314262
H	-5.282973	0.554677	-0.749320
H	-5.646524	1.599036	0.628030
H	-6.452789	1.856989	-0.920159
H	2.673414	-0.076262	1.912499
H	2.393420	-0.441357	-2.357324

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	1.880991
Cl2	C13	1.715437
S3	P4	2.076505
S3	C8	1.829323
P4	O6	1.588424
P4	O7	1.474512
P4	O5	1.627212
O5	C11	1.361844
O6	C12	1.436007
C8	C9	1.517812
C8	H20	1.091947
C8	H19	1.089258
C9	C10	1.522772
C9	H22	1.091913
C9	H21	1.091028
C10	H24	1.089514
C10	H23	1.090706
C10	H25	1.091185
C11	C14	1.386982
C11	C13	1.390793
C12	H26	1.088678
C12	H27	1.091559
C12	C15	1.512274
C13	C16	1.386607
C14	H28	1.081049
C14	C17	1.384534
C15	H30	1.088995
C15	H31	1.090418
C15	H29	1.089242
C16	H32	1.080822
C16	C18	1.385278
C17	H33	1.080735
C17	C18	1.386202

Total SCF energy

	Value	Units
Total Energy	-4428.04580668	Eh
Nuclear Repulsion	2287.92562810	Eh
Electronic Energy	-6715.97143478	Eh
One Electron Energy	-10687.60648910	Eh
Two Electron Energy	3971.63505431	Eh
Potential Energy	-8847.52085320	Eh
Kinetic Energy	4419.47504652	Eh
Virial Ratio	2.00193932
Dispersion correction	-0.018817161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.81153	66.07248	-0.73905
y	-0.32059	-0.01534	-0.33594
z	-7.46008	7.35524	-0.10484
μ [Debye]			2.08060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04580668	Eh
Final Single Point Energy	-4428.06462384
Nuclear Repulsion	2287.9256281	Eh
Dispersion correction	-0.018817161	Eh

Report data

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