Profenofos_CONF501_gas

Title:	Profenofos_CONF501_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395672
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_CONF501_gas
Br	4.689766	-0.500841	0.154715
Cl	0.084022	1.987968	1.854711
S	-2.311062	-0.576150	0.922243
P	-2.231326	0.313780	-0.954382
O	-0.958909	1.314775	-0.775170
O	-3.397706	1.380342	-1.074505
O	-2.181112	-0.624341	-2.083869
C	-3.201650	-2.116733	0.476036
C	-2.284359	-3.217209	-0.025159
C	-3.076900	-4.466309	-0.387001
C	0.305111	0.849780	-0.574967
C	-3.706694	2.339256	-0.051860
C	0.937250	1.134415	0.629521
C	0.983199	0.143230	-1.555313
C	-5.034187	2.008708	0.586508
C	2.245349	0.737573	0.851095
C	2.289915	-0.263237	-1.343563
C	2.912632	0.038674	-0.142029
H	-3.979045	-1.885388	-0.252008
H	-3.705338	-2.413496	1.397574
H	-1.739377	-2.859761	-0.897826
H	-1.542907	-3.447864	0.742635
H	-3.798487	-4.259368	-1.178408
H	-2.416928	-5.255945	-0.744884
H	-3.626232	-4.860602	0.469617
H	-2.917024	2.381602	0.702328
H	-3.735284	3.310898	-0.545050
H	0.486886	-0.081078	-2.489535
H	-4.987640	1.057593	1.115633
H	-5.296265	2.782120	1.308867
H	-5.830101	1.957942	-0.155451
H	2.723496	0.971494	1.791642
H	2.811692	-0.810355	-2.115862

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	1.880781
Cl2	C13	1.719779
S3	C8	1.834569
S3	P4	2.078474
P4	O5	1.628850
P4	O7	1.469127
P4	O6	1.585064
O5	C11	1.361634
O6	C12	1.435546
C8	C9	1.517783
C8	H20	1.091330
C8	H19	1.089914
C9	H21	1.089184
C9	H22	1.091998
C9	C10	1.522925
C10	H25	1.091342
C10	H24	1.089573
C10	H23	1.090797
C11	C14	1.385675
C11	C13	1.389751
C12	C15	1.509640
C12	H26	1.092782
C12	H27	1.090019
C13	C16	1.384811
C14	C17	1.384760
C14	H28	1.081393
C15	H29	1.089385
C15	H30	1.090254
C15	H31	1.089293
C16	H32	1.080728
C16	C18	1.385648
C17	H33	1.080757
C17	C18	1.386582

Total SCF energy

	Value	Units
Total Energy	-4428.04659752	Eh
Nuclear Repulsion	2247.02442298	Eh
Electronic Energy	-6675.07102050	Eh
One Electron Energy	-10605.61300468	Eh
Two Electron Energy	3930.54198418	Eh
Potential Energy	-8847.51121129	Eh
Kinetic Energy	4419.46461376	Eh
Virial Ratio	2.00194186
Dispersion correction	-0.016943025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.92696	76.28817	-0.63879
y	-10.88589	10.95193	0.06604
z	-3.92786	4.67192	0.74406
μ [Debye]			2.49827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04659752	Eh
Final Single Point Energy	-4428.06354055
Nuclear Repulsion	2247.02442298	Eh
Dispersion correction	-0.016943025	Eh

Report data

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