Profenofos_CONF450_gas

Title:	Profenofos_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395680
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_CONF450_gas
Br	4.589362	-0.370860	0.013076
Cl	0.170078	2.819339	-0.752963
S	-2.827907	-1.572690	0.787083
P	-2.383427	0.261514	-0.062031
O	-1.223820	0.848669	0.931175
O	-3.606907	1.169656	0.383062
O	-2.020961	0.239815	-1.487937
C	-3.186604	-2.587109	-0.702173
C	-2.082886	-3.582411	-1.020300
C	-0.776443	-2.951409	-1.471812
C	0.087420	0.554814	0.706477
C	-3.720331	2.532781	-0.069895
C	0.867016	1.404655	-0.070197
C	0.664989	-0.564403	1.282813
C	-3.319634	3.501523	1.017981
C	2.210053	1.134237	-0.277372
C	2.005860	-0.846760	1.083379
C	2.768227	0.003528	0.297836
H	-3.369141	-1.920803	-1.543941
H	-4.120847	-3.100150	-0.475442
H	-1.912373	-4.228169	-0.155242
H	-2.466320	-4.234690	-1.811071
H	-0.923506	-2.299155	-2.331626
H	-0.326310	-2.349736	-0.683008
H	-0.055242	-3.720139	-1.748529
H	-3.126238	2.684945	-0.973833
H	-4.767925	2.663163	-0.341409
H	0.054663	-1.218053	1.891554
H	-2.260509	3.423707	1.256770
H	-3.513551	4.520733	0.681996
H	-3.894710	3.334040	1.928044
H	2.802284	1.803875	-0.884864
H	2.443325	-1.724449	1.537679

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	1.880901
Cl2	C13	1.718494
S3	C8	1.837279
S3	P4	2.069508
P4	O6	1.587367
P4	O7	1.471414
P4	O5	1.635817
O5	C11	1.362421
O6	C12	1.440883
C8	H20	1.089692
C8	C9	1.519876
C8	H19	1.088971
C9	H21	1.092888
C9	H22	1.094444
C9	C10	1.519480
C10	H24	1.089423
C10	H23	1.089194
C10	H25	1.089793
C11	C13	1.390404
C11	C14	1.385062
C12	H26	1.092339
C12	H27	1.090033
C12	C15	1.510792
C13	C16	1.385567
C14	C17	1.384715
C14	H28	1.081814
C15	H30	1.090541
C15	H29	1.088495
C15	H31	1.089485
C16	H32	1.080833
C16	C18	1.385974
C17	H33	1.080788
C17	C18	1.386099

Total SCF energy

	Value	Units
Total Energy	-4428.04398589	Eh
Nuclear Repulsion	2274.55121053	Eh
Electronic Energy	-6702.59519642	Eh
One Electron Energy	-10661.00001323	Eh
Two Electron Energy	3958.40481681	Eh
Potential Energy	-8847.50915252	Eh
Kinetic Energy	4419.46516663	Eh
Virial Ratio	2.00194114
Dispersion correction	-0.018611421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.72573	64.13889	-0.58684
y	-6.74781	6.47819	-0.26962
z	-2.51144	2.84393	0.33249
μ [Debye]			1.84631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04398589	Eh
Final Single Point Energy	-4428.06259731
Nuclear Repulsion	2274.55121053	Eh
Dispersion correction	-0.018611421	Eh

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