Profenofos_CONF229_gas

Title:	Profenofos_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395724
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_CONF229_gas
Br	4.412853	0.615791	1.441263
Cl	0.347299	2.282533	-1.872192
S	-2.557568	-1.548476	0.767064
P	-2.274984	-0.139013	-0.737666
O	-0.802703	-0.376992	-1.372981
O	-2.003427	1.186662	0.100997
O	-3.314339	-0.156474	-1.773348
C	-3.488354	-2.817818	-0.163855
C	-2.629038	-3.637989	-1.109211
C	-3.434987	-4.749491	-1.768653
C	0.359481	-0.145181	-0.701419
C	-3.084334	1.910080	0.708021
C	1.020034	1.068541	-0.861772
C	0.921066	-1.128201	0.096078
C	-2.577438	3.278215	1.092559
C	2.229903	1.297723	-0.226600
C	2.128489	-0.909944	0.738210
C	2.773296	0.305325	0.574193
H	-4.304938	-2.325336	-0.690324
H	-3.925929	-3.449254	0.611828
H	-2.208067	-2.987019	-1.877841
H	-1.785667	-4.061635	-0.559014
H	-3.841197	-5.442191	-1.029985
H	-4.270713	-4.346912	-2.341914
H	-2.814599	-5.325769	-2.454171
H	-3.916479	1.988470	0.004796
H	-3.434617	1.358570	1.584337
H	0.406250	-2.071926	0.211632
H	-2.236373	3.830524	0.218216
H	-3.381690	3.845757	1.560411
H	-1.753720	3.212937	1.802262
H	2.731642	2.245471	-0.362284
H	2.555429	-1.685640	1.357856

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	1.880518
Cl2	C13	1.716770
S3	P4	2.081022
S3	C8	1.828716
P4	O7	1.467379
P4	O5	1.621071
P4	O6	1.592015
O5	C11	1.362132
O6	C12	1.435330
C8	H20	1.091727
C8	H19	1.089274
C8	C9	1.518158
C9	C10	1.523107
C9	H21	1.091682
C9	H22	1.092459
C10	H23	1.091087
C10	H25	1.089455
C10	H24	1.090475
C11	C14	1.384813
C11	C13	1.391102
C12	C15	1.508843
C12	H27	1.093065
C12	H26	1.092308
C13	C16	1.385551
C14	C17	1.384861
C14	H28	1.081205
C15	H29	1.088966
C15	H30	1.089867
C15	H31	1.089243
C16	C18	1.386145
C16	H32	1.080916
C17	C18	1.385481
C17	H33	1.080714

Total SCF energy

	Value	Units
Total Energy	-4428.04563130	Eh
Nuclear Repulsion	2242.05353769	Eh
Electronic Energy	-6670.09916898	Eh
One Electron Energy	-10595.70322844	Eh
Two Electron Energy	3925.60405946	Eh
Potential Energy	-8847.51629048	Eh
Kinetic Energy	4419.47065919	Eh
Virial Ratio	2.00194027
Dispersion correction	-0.016824911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.70125	69.39409	-0.30717
y	-22.90949	22.44797	-0.46152
z	-11.98505	13.01319	1.02814
μ [Debye]			2.96904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0456313	Eh
Final Single Point Energy	-4428.06245621
Nuclear Repulsion	2242.05353769	Eh
Dispersion correction	-0.016824911	Eh

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