Profenofos_CONF294_gas

Title:	Profenofos_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395714
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_CONF294_gas
Br	4.805015	-0.298501	0.192747
Cl	0.038767	1.922275	1.819319
S	-2.003293	-0.951924	0.803456
P	-2.106124	0.064371	-1.011856
O	-0.927788	1.180122	-0.825135
O	-3.366287	1.022788	-1.001728
O	-2.011209	-0.785884	-2.206742
C	-2.270494	-2.685998	0.271767
C	-3.708673	-3.158707	0.395418
C	-4.674156	-2.489063	-0.567964
C	0.365214	0.812054	-0.612619
C	-3.709568	1.883354	0.094466
C	0.960152	1.128557	0.603158
C	1.103163	0.157246	-1.585860
C	-4.976263	1.404149	0.763007
C	2.285232	0.807850	0.845858
C	2.427704	-0.173614	-1.353337
C	3.008976	0.152473	-0.137603
H	-1.617382	-3.263573	0.926109
H	-1.896415	-2.791931	-0.745242
H	-3.703506	-4.237804	0.213316
H	-4.048869	-3.027381	1.425278
H	-5.669306	-2.924371	-0.480052
H	-4.770163	-1.422130	-0.367979
H	-4.347148	-2.599672	-1.601566
H	-2.892984	1.948295	0.818059
H	-3.841369	2.878453	-0.330961
H	0.636910	-0.089611	-2.530024
H	-5.274414	2.116428	1.532814
H	-5.794211	1.320039	0.048320
H	-4.828234	0.436614	1.241052
H	2.732489	1.062755	1.796129
H	2.994526	-0.683840	-2.119190

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	1.881028
Cl2	C13	1.719880
S3	P4	2.082976
S3	C8	1.833331
P4	O7	1.469590
P4	O5	1.633475
P4	O6	1.583249
O5	C11	1.361063
O6	C12	1.435290
C8	C9	1.518915
C8	H20	1.088790
C8	H19	1.090097
C9	H21	1.094367
C9	H22	1.092516
C9	C10	1.519436
C10	H25	1.089726
C10	H24	1.089751
C10	H23	1.089745
C11	C13	1.390050
C11	C14	1.385836
C12	C15	1.510331
C12	H26	1.092984
C12	H27	1.090221
C13	C16	1.384772
C14	C17	1.384899
C14	H28	1.081562
C15	H31	1.089295
C15	H29	1.090339
C15	H30	1.089445
C16	C18	1.385828
C16	H32	1.080755
C17	C18	1.386441
C17	H33	1.080809

Total SCF energy

	Value	Units
Total Energy	-4428.04563995	Eh
Nuclear Repulsion	2263.07988143	Eh
Electronic Energy	-6691.12552138	Eh
One Electron Energy	-10637.72086716	Eh
Two Electron Energy	3946.59534579	Eh
Potential Energy	-8847.50650683	Eh
Kinetic Energy	4419.46086688	Eh
Virial Ratio	2.00194249
Dispersion correction	-0.018179712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.53704	81.95988	-0.57716
y	-10.40567	10.28445	-0.12122
z	-3.53365	4.34390	0.81025
μ [Debye]			2.54727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04563995	Eh
Final Single Point Energy	-4428.06381966
Nuclear Repulsion	2263.07988143	Eh
Dispersion correction	-0.018179712	Eh

Report data

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