Profenofos_CONF545_gas

Title:	Profenofos_CONF545_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395658
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_CONF545_gas
Br	4.647674	0.556187	1.068945
Cl	0.584792	-1.029901	-2.287916
S	-1.857391	-1.487677	0.404798
P	-2.323876	0.425501	-0.240872
O	-0.996581	1.040441	-0.940021
O	-2.325086	1.243410	1.131902
O	-3.488647	0.535323	-1.128539
C	-2.536239	-2.474427	-0.981283
C	-4.020867	-2.757874	-0.841815
C	-4.522547	-3.645414	-1.973001
C	0.263374	0.908179	-0.441953
C	-3.468614	1.190393	1.999776
C	1.128592	-0.024768	-1.004439
C	0.719863	1.729383	0.576820
C	-4.495592	2.234626	1.626330
C	2.435117	-0.137022	-0.555651
C	2.022649	1.628270	1.033589
C	2.872201	0.692694	0.464284
H	-1.953224	-3.396887	-0.962630
H	-2.309420	-1.973336	-1.921568
H	-4.210102	-3.236573	0.121582
H	-4.564862	-1.813594	-0.842335
H	-5.590724	-3.835615	-1.872896
H	-4.363602	-3.177263	-2.945241
H	-4.015792	-4.611783	-1.982778
H	-3.904317	0.186827	1.989064
H	-3.077608	1.362435	3.002313
H	0.052134	2.462624	1.006241
H	-4.911629	2.047417	0.638088
H	-5.312348	2.216952	2.348481
H	-4.062524	3.234462	1.636113
H	3.093118	-0.867149	-1.005297
H	2.365870	2.278391	1.825764

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	1.880573
Cl2	C13	1.718524
S3	P4	2.072377
S3	C8	1.831865
P4	O6	1.597963
P4	O5	1.621318
P4	O7	1.468572
O5	C11	1.361268
O6	C12	1.436549
C8	C9	1.517865
C8	H19	1.091415
C8	H20	1.089346
C9	H21	1.092290
C9	H22	1.089769
C9	C10	1.522824
C10	H24	1.090724
C10	H23	1.089587
C10	H25	1.091222
C11	C14	1.385878
C11	C13	1.391180
C12	H26	1.094119
C12	H27	1.089754
C12	C15	1.511479
C13	C16	1.386008
C14	C17	1.384237
C14	H28	1.080697
C15	H31	1.089640
C15	H29	1.088465
C15	H30	1.090369
C16	H32	1.080848
C16	C18	1.385546
C17	H33	1.080740
C17	C18	1.386055

Total SCF energy

	Value	Units
Total Energy	-4428.04613821	Eh
Nuclear Repulsion	2243.01589400	Eh
Electronic Energy	-6671.06203221	Eh
One Electron Energy	-10597.64279647	Eh
Two Electron Energy	3926.58076427	Eh
Potential Energy	-8847.50736250	Eh
Kinetic Energy	4419.46122429	Eh
Virial Ratio	2.00194253
Dispersion correction	-0.016973235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.98329	81.69177	-0.29153
y	-12.64624	12.38284	-0.26340
z	-5.65732	6.67451	1.01719
μ [Debye]			2.77166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04613821	Eh
Final Single Point Energy	-4428.06311144
Nuclear Repulsion	2243.015894	Eh
Dispersion correction	-0.016973235	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License