Profenofos_CONF205_gas

Title:	Profenofos_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395728
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_CONF205_gas
Br	4.782642	-0.012307	0.137258
Cl	-0.130201	1.518721	2.106512
S	-2.004205	-1.318118	0.699341
P	-2.188873	-0.056110	-0.946481
O	-1.074471	1.085553	-0.602758
O	-3.507017	0.812874	-0.802469
O	-2.051834	-0.718946	-2.250509
C	-2.262102	-2.958034	-0.077704
C	-3.692932	-3.463551	-0.007870
C	-4.694525	-2.630923	-0.790639
C	0.244196	0.785246	-0.454690
C	-3.902542	1.494155	0.396529
C	0.835412	0.981820	0.787829
C	1.011875	0.332610	-1.515257
C	-3.523493	2.956895	0.365221
C	2.188104	0.748644	0.971312
C	2.364487	0.090493	-1.343079
C	2.944047	0.302751	-0.101630
H	-1.592546	-3.618303	0.474329
H	-1.901593	-2.906680	-1.104113
H	-3.683209	-4.485636	-0.398727
H	-4.003418	-3.540167	1.036702
H	-4.825382	-1.643026	-0.349837
H	-4.379419	-2.492283	-1.824916
H	-5.671925	-3.112737	-0.798497
H	-4.984983	1.377429	0.449806
H	-3.482371	0.999536	1.277178
H	0.547926	0.176287	-2.479601
H	-3.949224	3.452872	1.238319
H	-2.445632	3.099633	0.393418
H	-3.918657	3.448010	-0.522997
H	2.632597	0.910164	1.943167
H	2.955688	-0.259373	-2.177433

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	1.880628
Cl2	C13	1.720348
S3	P4	2.082186
S3	C8	1.832931
P4	O7	1.469224
P4	O5	1.632002
P4	O6	1.585363
O5	C11	1.360511
O6	C12	1.434636
C8	C9	1.519111
C8	H20	1.089091
C8	H19	1.090413
C9	H22	1.092430
C9	H21	1.094313
C9	C10	1.519600
C10	H23	1.089665
C10	H24	1.090065
C10	H25	1.089733
C11	C13	1.389975
C11	C14	1.385284
C12	H27	1.093954
C12	H26	1.090019
C12	C15	1.511379
C13	C16	1.384851
C14	C17	1.384856
C14	H28	1.081501
C15	H30	1.087637
C15	H31	1.089165
C15	H29	1.090660
C16	C18	1.386173
C16	H32	1.080817
C17	C18	1.386412
C17	H33	1.080774

Total SCF energy

	Value	Units
Total Energy	-4428.04594478	Eh
Nuclear Repulsion	2265.45979824	Eh
Electronic Energy	-6693.50574302	Eh
One Electron Energy	-10642.50340444	Eh
Two Electron Energy	3948.99766142	Eh
Potential Energy	-8847.50676099	Eh
Kinetic Energy	4419.46081621	Eh
Virial Ratio	2.00194257
Dispersion correction	-0.018084307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-78.61476	78.10358	-0.51118
y	-9.90019	9.72996	-0.17023
z	-5.97135	6.72063	0.74928
μ [Debye]			2.34576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04594478	Eh
Final Single Point Energy	-4428.06402909
Nuclear Repulsion	2265.45979824	Eh
Dispersion correction	-0.018084307	Eh

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