Profenofos_CONF398_gas

Title:	Profenofos_CONF398_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395690
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_CONF398_gas
Br	4.434623	-1.287461	-0.625216
Cl	0.582713	0.915430	2.625916
S	-2.626203	-1.050031	-0.966475
P	-2.301099	0.978663	-0.722077
O	-0.991930	1.154825	0.227372
O	-3.349439	1.547306	0.332258
O	-2.233355	1.615359	-2.046048
C	-3.053553	-1.667355	0.703353
C	-1.886078	-1.875715	1.653006
C	-0.788597	-2.775119	1.107872
C	0.229305	0.622887	-0.033671
C	-4.533686	2.225652	-0.121349
C	1.084386	0.439864	1.050728
C	0.664280	0.265137	-1.302759
C	-5.590533	1.270724	-0.629142
C	2.339502	-0.119499	0.879446
C	1.915528	-0.301212	-1.481804
C	2.743202	-0.500466	-0.389583
H	-3.544337	-2.618941	0.488693
H	-3.806598	-1.009076	1.134593
H	-1.475570	-0.912660	1.955530
H	-2.301412	-2.316979	2.564062
H	-1.175853	-3.759931	0.840818
H	-0.322459	-2.350878	0.218693
H	-0.005018	-2.918232	1.850958
H	-4.890725	2.771521	0.750769
H	-4.268282	2.954150	-0.889070
H	0.038698	0.442519	-2.166827
H	-6.491101	1.831903	-0.879038
H	-5.267364	0.747375	-1.528216
H	-5.858087	0.530989	0.125142
H	2.982723	-0.254920	1.737494
H	2.233182	-0.579067	-2.476716

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	1.880369
Cl2	C13	1.720191
S3	P4	2.069063
S3	C8	1.830858
P4	O7	1.470670
P4	O6	1.591852
P4	O5	1.626779
O5	C11	1.357393
O6	C12	1.438177
C8	H20	1.089209
C8	C9	1.519293
C8	H19	1.092000
C9	H21	1.089730
C9	H22	1.094184
C9	C10	1.520054
C10	H24	1.089910
C10	H25	1.089337
C10	H23	1.091393
C11	C14	1.388443
C11	C13	1.393048
C12	C15	1.512173
C12	H26	1.089054
C12	H27	1.091121
C13	C16	1.384753
C14	H28	1.081402
C14	C17	1.385074
C15	H29	1.090134
C15	H30	1.089342
C15	H31	1.089834
C16	H32	1.080888
C16	C18	1.385115
C17	C18	1.384808
C17	H33	1.080721

Total SCF energy

	Value	Units
Total Energy	-4428.04450643	Eh
Nuclear Repulsion	2283.34940054	Eh
Electronic Energy	-6711.39390697	Eh
One Electron Energy	-10678.11718886	Eh
Two Electron Energy	3966.72328189	Eh
Potential Energy	-8847.49929000	Eh
Kinetic Energy	4419.45478356	Eh
Virial Ratio	2.00194362
Dispersion correction	-0.019833571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.94511	70.79737	-1.14774
y	3.24618	-3.79643	-0.55025
z	6.51747	-5.76226	0.75522
μ [Debye]			3.76190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04450643	Eh
Final Single Point Energy	-4428.06434
Nuclear Repulsion	2283.34940054	Eh
Dispersion correction	-0.019833571	Eh

Report data

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