Profenofos_CONF283_gas

Title:	Profenofos_CONF283_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395715
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_CONF283_gas
Br	4.356196	-1.076505	0.234049
Cl	-0.029739	1.685791	2.089104
S	-2.506059	-0.463462	0.679647
P	-2.272281	0.687686	-1.041080
O	-0.952830	1.583676	-0.679878
O	-3.371694	1.826141	-1.024223
O	-2.209722	-0.068609	-2.299780
C	-2.914243	-2.109452	-0.023606
C	-1.837473	-3.137845	0.283699
C	-0.488706	-2.830760	-0.345187
C	0.251356	0.975317	-0.493467
C	-3.704630	2.593989	0.141888
C	0.809953	0.955066	0.779277
C	0.934177	0.393320	-1.549607
C	-5.091249	2.235788	0.619388
C	2.037481	0.352126	1.001491
C	2.161488	-0.211771	-1.340818
C	2.701315	-0.234926	-0.064205
H	-3.060393	-2.001201	-1.097192
H	-3.867350	-2.396712	0.419622
H	-1.730811	-3.250117	1.365406
H	-2.207827	-4.099468	-0.084516
H	0.207616	-3.654443	-0.189715
H	-0.579441	-2.663958	-1.418914
H	-0.039925	-1.938852	0.090690
H	-2.970226	2.445238	0.938410
H	-3.646336	3.641308	-0.155074
H	0.496199	0.411003	-2.537926
H	-5.363125	2.867984	1.465040
H	-5.831170	2.387194	-0.165518
H	-5.136811	1.197814	0.946193
H	2.455601	0.340974	1.998155
H	2.682832	-0.666865	-2.170859

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	1.880383
Cl2	C13	1.718921
S3	C8	1.835882
S3	P4	2.083434
P4	O7	1.469769
P4	O6	1.582742
P4	O5	1.635303
O5	C11	1.361952
O6	C12	1.435358
C8	H20	1.089671
C8	C9	1.520349
C8	H19	1.088882
C9	H21	1.092736
C9	H22	1.094287
C9	C10	1.519530
C10	H23	1.089720
C10	H24	1.090388
C10	H25	1.089446
C11	C13	1.390078
C11	C14	1.385784
C12	C15	1.509644
C12	H26	1.093583
C12	H27	1.090166
C13	C16	1.385547
C14	H28	1.081162
C14	C17	1.384204
C15	H31	1.089159
C15	H29	1.090282
C15	H30	1.089259
C16	H32	1.080874
C16	C18	1.386006
C17	H33	1.080684
C17	C18	1.386250

Total SCF energy

	Value	Units
Total Energy	-4428.04468594	Eh
Nuclear Repulsion	2305.05073511	Eh
Electronic Energy	-6733.09542106	Eh
One Electron Energy	-10721.67279865	Eh
Two Electron Energy	3988.57737759	Eh
Potential Energy	-8847.51216792	Eh
Kinetic Energy	4419.46748197	Eh
Virial Ratio	2.00194078
Dispersion correction	-0.019321900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.23284	64.73911	-0.49374
y	0.16122	-0.26356	-0.10234
z	-4.72466	5.49598	0.77132
μ [Debye]			2.34231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04468594	Eh
Final Single Point Energy	-4428.06400785
Nuclear Repulsion	2305.05073511	Eh
Dispersion correction	-0.019321900	Eh

Report data

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