Profenofos_CONF146_gas

Title:	Profenofos_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395743
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_CONF146_gas
Br	4.834413	-0.280211	0.210431
Cl	0.063310	1.952042	1.810295
S	-2.008277	-0.857371	0.810286
P	-2.070378	0.115606	-1.029240
O	-0.886181	1.221492	-0.839221
O	-3.327498	1.078572	-1.072864
O	-1.963954	-0.767831	-2.197715
C	-2.637871	-2.498309	0.306086
C	-4.135260	-2.542565	0.059861
C	-4.603810	-3.959749	-0.240428
C	0.404349	0.845778	-0.620383
C	-3.706242	1.939822	0.010513
C	0.992540	1.159024	0.599196
C	1.144565	0.188229	-1.589654
C	-4.995505	1.457984	0.631203
C	2.314993	0.833920	0.849776
C	2.466479	-0.147255	-1.349131
C	3.042092	0.177174	-0.130214
H	-2.361465	-3.150477	1.136819
H	-2.078146	-2.825005	-0.569314
H	-4.659939	-2.151507	0.934525
H	-4.386791	-1.887951	-0.777115
H	-5.678125	-3.986135	-0.420135
H	-4.112440	-4.360272	-1.127864
H	-4.392335	-4.635070	0.590089
H	-2.916155	2.000601	0.763114
H	-3.821021	2.935852	-0.417448
H	0.682722	-0.058420	-2.535983
H	-5.791019	1.387823	-0.109726
H	-4.864782	0.481570	1.096340
H	-5.314861	2.158591	1.403146
H	2.757003	1.086260	1.803146
H	3.035583	-0.660210	-2.111422

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	1.880865
Cl2	C13	1.720205
S3	P4	2.081921
S3	C8	1.828465
P4	O7	1.468714
P4	O5	1.631384
P4	O6	1.584158
O5	C11	1.361807
O6	C12	1.434888
C8	H19	1.091715
C8	C9	1.518143
C8	H20	1.089196
C9	H21	1.092361
C9	H22	1.091932
C9	C10	1.522538
C10	H23	1.089561
C10	H24	1.090599
C10	H25	1.091118
C11	C13	1.389771
C11	C14	1.385560
C12	C15	1.509842
C12	H26	1.092859
C12	H27	1.090138
C13	C16	1.384689
C14	C17	1.384867
C14	H28	1.081514
C15	H30	1.089415
C15	H31	1.090291
C15	H29	1.089376
C16	C18	1.385774
C16	H32	1.080723
C17	C18	1.386486
C17	H33	1.080782

Total SCF energy

	Value	Units
Total Energy	-4428.04690755	Eh
Nuclear Repulsion	2243.68695846	Eh
Electronic Energy	-6671.73386601	Eh
One Electron Energy	-10598.89958741	Eh
Two Electron Energy	3927.16572140	Eh
Potential Energy	-8847.51263286	Eh
Kinetic Energy	4419.46572531	Eh
Virial Ratio	2.00194168
Dispersion correction	-0.017323632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.34513	83.60665	-0.73848
y	-12.91478	12.85250	-0.06228
z	-3.80918	4.60523	0.79605
μ [Debye]			2.76453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04690755	Eh
Final Single Point Energy	-4428.06423118
Nuclear Repulsion	2243.68695846	Eh
Dispersion correction	-0.017323632	Eh

Report data

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