Profenofos_CONF350_gas

Title:	Profenofos_CONF350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395706
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_CONF350_gas
Br	4.667437	1.282013	-0.430350
Cl	0.815778	-2.424256	0.889630
S	-3.724263	-1.173589	0.442028
P	-2.308617	0.260049	-0.009031
O	-1.015829	-0.184013	0.868563
O	-2.778897	1.519259	0.855470
O	-2.051528	0.467067	-1.443505
C	-3.652614	-2.166719	-1.098326
C	-2.421402	-3.045910	-1.229142
C	-2.276523	-4.078626	-0.124842
C	0.253303	0.189001	0.550990
C	-3.895352	2.310114	0.418645
C	1.237376	-0.794001	0.540532
C	0.603602	1.500785	0.272168
C	-3.468576	3.406886	-0.530571
C	2.555397	-0.472988	0.259926
C	1.915310	1.832522	-0.019031
C	2.884104	0.841796	-0.027113
H	-3.746370	-1.485434	-1.941731
H	-4.560365	-2.771899	-1.055658
H	-2.494563	-3.548862	-2.198068
H	-1.527673	-2.422234	-1.286508
H	-2.163228	-3.606162	0.850233
H	-3.146081	-4.736681	-0.080084
H	-1.399312	-4.702271	-0.292859
H	-4.656654	1.670736	-0.038280
H	-4.326983	2.725397	1.328700
H	-0.149671	2.276415	0.295491
H	-4.326547	4.035687	-0.769885
H	-2.707874	4.043502	-0.079072
H	-3.075971	3.000302	-1.460596
H	3.304990	-1.251760	0.258634
H	2.171491	2.859534	-0.237436

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	1.880603
Cl2	C13	1.719693
S3	P4	2.064661
S3	C8	1.834157
P4	O6	1.598166
P4	O7	1.471960
P4	O5	1.624396
O5	C11	1.360400
O6	C12	1.436224
C8	H20	1.091822
C8	H19	1.088242
C8	C9	1.518543
C9	C10	1.518872
C9	H21	1.094135
C9	H22	1.091336
C10	H25	1.089340
C10	H23	1.089417
C10	H24	1.091408
C11	C14	1.386084
C11	C13	1.390972
C12	H27	1.089479
C12	H26	1.094151
C12	C15	1.511971
C13	C16	1.385268
C14	C17	1.383989
C14	H28	1.081465
C15	H30	1.089862
C15	H31	1.088299
C15	H29	1.090310
C16	H32	1.080915
C16	C18	1.385315
C17	C18	1.385700
C17	H33	1.080779

Total SCF energy

	Value	Units
Total Energy	-4428.04539027	Eh
Nuclear Repulsion	2240.46101520	Eh
Electronic Energy	-6668.50640547	Eh
One Electron Energy	-10592.69577655	Eh
Two Electron Energy	3924.18937108	Eh
Potential Energy	-8847.51131231	Eh
Kinetic Energy	4419.46592204	Eh
Virial Ratio	2.00194129
Dispersion correction	-0.017740582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.18717	72.14972	-1.03745
y	-12.53487	12.85616	0.32129
z	-3.47016	3.47653	0.00637
μ [Debye]			2.76060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04539027	Eh
Final Single Point Energy	-4428.06313085
Nuclear Repulsion	2240.4610152	Eh
Dispersion correction	-0.017740582	Eh

Report data

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