Profenofos_CONF129_gas

Title:	Profenofos_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395748
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_CONF129_gas
Br	4.509064	0.606215	1.349511
Cl	0.301314	2.335031	-1.749688
S	-2.481118	-1.589669	0.912282
P	-2.255518	-0.099578	-0.523557
O	-0.826531	-0.327917	-1.252938
O	-1.905156	1.158810	0.385423
O	-3.347718	-0.038483	-1.502268
C	-3.498963	-2.786363	-0.021660
C	-2.727563	-3.567221	-1.070727
C	-3.601508	-4.630477	-1.723035
C	0.372096	-0.118373	-0.639814
C	-2.918663	1.847498	1.133513
C	1.025039	1.098836	-0.803386
C	0.970717	-1.120343	0.105236
C	-3.608447	2.898987	0.295623
C	2.261855	1.315755	-0.218077
C	2.205690	-0.914691	0.697673
C	2.840045	0.306436	0.535969
H	-4.340438	-2.251253	-0.459870
H	-3.894262	-3.453876	0.746626
H	-2.353152	-2.881969	-1.833471
H	-1.853590	-4.032347	-0.608984
H	-3.968174	-5.351356	-0.990562
H	-4.467556	-4.186025	-2.214581
H	-3.044172	-5.183676	-2.478253
H	-3.637460	1.130845	1.541814
H	-2.394544	2.297389	1.976008
H	0.461601	-2.067035	0.222436
H	-4.164384	2.452290	-0.526946
H	-4.309921	3.456177	0.917340
H	-2.887856	3.604674	-0.115859
H	2.756065	2.267501	-0.353101
H	2.660750	-1.703617	1.279453

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	1.880782
Cl2	C13	1.716812
S3	C8	1.827658
S3	P4	2.081562
P4	O6	1.591395
P4	O5	1.620537
P4	O7	1.467824
O5	C11	1.362548
O6	C12	1.435662
C8	H20	1.091833
C8	H19	1.089243
C8	C9	1.518334
C9	C10	1.523089
C9	H21	1.091573
C9	H22	1.092418
C10	H23	1.091159
C10	H25	1.089498
C10	H24	1.090502
C11	C14	1.384699
C11	C13	1.390931
C12	H27	1.089450
C12	C15	1.511122
C12	H26	1.094061
C13	C16	1.385408
C14	C17	1.385075
C14	H28	1.081277
C15	H30	1.090440
C15	H29	1.088680
C15	H31	1.089295
C16	C18	1.386223
C16	H32	1.080877
C17	H33	1.080718
C17	C18	1.385534

Total SCF energy

	Value	Units
Total Energy	-4428.04538096	Eh
Nuclear Repulsion	2242.79057824	Eh
Electronic Energy	-6670.83595920	Eh
One Electron Energy	-10597.22419933	Eh
Two Electron Energy	3926.38824013	Eh
Potential Energy	-8847.51740976	Eh
Kinetic Energy	4419.47202879	Eh
Virial Ratio	2.00193990
Dispersion correction	-0.016882362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-73.57742	73.25387	-0.32355
y	-23.57453	23.03501	-0.53952
z	-12.47681	13.45446	0.97765
μ [Debye]			2.95501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04538096	Eh
Final Single Point Energy	-4428.06226333
Nuclear Repulsion	2242.79057824	Eh
Dispersion correction	-0.016882362	Eh

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