Profenofos_CONF837_gas

Title:	Profenofos_CONF837_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395572
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_CONF837_gas
Br	4.450668	-0.975894	-0.145335
Cl	0.137055	0.765887	2.797847
S	-2.510128	-0.890237	0.940894
P	-2.339124	0.748742	-0.304059
O	-1.001037	1.521068	0.228949
O	-3.436876	1.750595	0.256559
O	-2.333267	0.467738	-1.752933
C	-2.908751	-2.220506	-0.261283
C	-1.769224	-3.210983	-0.439530
C	-0.505526	-2.609561	-1.029824
C	0.227601	0.946345	0.112993
C	-3.705418	2.998793	-0.405315
C	0.889655	0.548293	1.269901
C	0.836102	0.770563	-1.119473
C	-4.771789	2.841590	-1.464709
C	2.151618	-0.019467	1.197639
C	2.095486	0.201394	-1.203959
C	2.742722	-0.193734	-0.043477
H	-3.182325	-1.761442	-1.209986
H	-3.794455	-2.713465	0.138861
H	-1.544555	-3.691187	0.515760
H	-2.143784	-4.002887	-1.095501
H	-0.040632	-1.905221	-0.341038
H	0.228811	-3.385707	-1.243642
H	-0.713975	-2.076606	-1.958033
H	-4.032904	3.674958	0.383755
H	-2.789738	3.417354	-0.830760
H	0.315348	1.074802	-2.016824
H	-5.010959	3.817168	-1.889381
H	-4.436238	2.193001	-2.272043
H	-5.686608	2.427598	-1.041814
H	2.652752	-0.323736	2.105602
H	2.558482	0.065249	-2.170958

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	1.881284
Cl2	C13	1.717083
S3	P4	2.065285
S3	C8	1.836776
P4	O6	1.588415
P4	O7	1.475884
P4	O5	1.634338
O5	C11	1.361361
O6	C12	1.438120
C8	H20	1.089768
C8	H19	1.088862
C8	C9	1.520309
C9	H21	1.092543
C9	H22	1.094397
C9	C10	1.518910
C10	H23	1.089333
C10	H25	1.090442
C10	H24	1.089666
C11	C13	1.391114
C11	C14	1.385693
C12	H27	1.093008
C12	H26	1.089531
C12	C15	1.511349
C13	C16	1.385685
C14	C17	1.384608
C14	H28	1.081196
C15	H31	1.089552
C15	H30	1.088600
C15	H29	1.090551
C16	H32	1.080792
C16	C18	1.385692
C17	H33	1.080735
C17	C18	1.386275

Total SCF energy

	Value	Units
Total Energy	-4428.04495444	Eh
Nuclear Repulsion	2287.62329033	Eh
Electronic Energy	-6715.66824476	Eh
One Electron Energy	-10687.18281938	Eh
Two Electron Energy	3971.51457462	Eh
Potential Energy	-8847.51220971	Eh
Kinetic Energy	4419.46725527	Eh
Virial Ratio	2.00194089
Dispersion correction	-0.018783094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.46011	64.92416	-0.53595
y	4.44500	-4.39090	0.05410
z	-14.54299	14.25410	-0.28889
μ [Debye]			1.55368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04495444	Eh
Final Single Point Energy	-4428.06373753
Nuclear Repulsion	2287.62329033	Eh
Dispersion correction	-0.018783094	Eh

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