Profenofos_CONF10_gas

Title:	Profenofos_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395754
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_CONF10_gas
Br	4.279672	-0.522048	1.280585
Cl	0.771661	0.064660	-2.916278
S	-2.515547	-0.984116	0.649860
P	-2.565162	0.822972	-0.372298
O	-1.068958	1.081334	-0.944066
O	-2.617710	1.902623	0.804494
O	-3.574367	0.927629	-1.433475
C	-3.015979	-2.112408	-0.706782
C	-1.951931	-2.345027	-1.765566
C	-0.664030	-2.952320	-1.235313
C	0.114071	0.723969	-0.386705
C	-3.864665	2.450722	1.262793
C	1.099066	0.228402	-1.237172
C	0.395163	0.852312	0.965999
C	-4.601647	1.519492	2.198935
C	2.341058	-0.139779	-0.747220
C	1.630270	0.477890	1.467985
C	2.596905	-0.017753	0.608672
H	-3.933749	-1.722319	-1.143391
H	-3.261498	-3.041121	-0.188165
H	-2.390524	-3.011504	-2.514222
H	-1.745757	-1.410954	-2.290446
H	-0.198106	-2.318715	-0.480531
H	-0.843261	-3.928546	-0.781640
H	0.057229	-3.087650	-2.040260
H	-3.592081	3.373582	1.773404
H	-4.484650	2.714043	0.404082
H	-0.346690	1.257088	1.639542
H	-3.976306	1.219064	3.039127
H	-5.477417	2.031997	2.597796
H	-4.945676	0.618917	1.692567
H	3.089001	-0.522202	-1.427181
H	1.827920	0.579676	2.525612

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	1.880820
Cl2	C13	1.718547
S3	P4	2.076737
S3	C8	1.834108
P4	O7	1.468177
P4	O6	1.597888
P4	O5	1.622435
O5	C11	1.355699
O6	C12	1.437132
C8	H19	1.088622
C8	C9	1.518991
C8	H20	1.091673
C9	H22	1.091100
C9	H21	1.094094
C9	C10	1.519428
C10	H25	1.089251
C10	H24	1.091311
C10	H23	1.090063
C11	C14	1.387549
C11	C13	1.392514
C12	H26	1.089356
C12	H27	1.091377
C12	C15	1.512182
C13	C16	1.384974
C14	C17	1.384800
C14	H28	1.080671
C15	H29	1.089601
C15	H30	1.090286
C15	H31	1.088944
C16	C18	1.385204
C16	H32	1.080747
C17	H33	1.080741
C17	C18	1.385086

Total SCF energy

	Value	Units
Total Energy	-4428.04366826	Eh
Nuclear Repulsion	2288.13896026	Eh
Electronic Energy	-6716.18262852	Eh
One Electron Energy	-10687.78515006	Eh
Two Electron Energy	3971.60252154	Eh
Potential Energy	-8847.50324005	Eh
Kinetic Energy	4419.45957179	Eh
Virial Ratio	2.00194234
Dispersion correction	-0.019493500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.80947	66.36817	-0.44130
y	-2.64788	2.35644	-0.29144
z	-4.99081	6.08822	1.09741
μ [Debye]			3.09640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04366826	Eh
Final Single Point Energy	-4428.06316176
Nuclear Repulsion	2288.13896026	Eh
Dispersion correction	-0.019493500	Eh

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