Profenofos_CONF393_gas

Title:	Profenofos_CONF393_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395692
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_CONF393_gas
Br	4.877195	0.067671	-0.333498
Cl	0.067357	2.735227	-0.413197
S	-2.301920	-2.104281	0.950106
P	-2.105404	-0.174597	0.223359
O	-0.928939	0.459964	1.165031
O	-3.360814	0.565943	0.854471
O	-1.844492	-0.067849	-1.221499
C	-2.530636	-3.054984	-0.600644
C	-3.986926	-3.311009	-0.951371
C	-4.787413	-2.058886	-1.271458
C	0.378037	0.346974	0.798402
C	-3.573895	1.981519	0.699343
C	0.982375	1.360409	0.063880
C	1.125488	-0.752511	1.187051
C	-4.070838	2.344009	-0.681757
C	2.324182	1.283466	-0.270884
C	2.466839	-0.844610	0.855187
C	3.056194	0.175460	0.124860
H	-2.007959	-3.994363	-0.418331
H	-2.005560	-2.535704	-1.401180
H	-3.989130	-3.978979	-1.818219
H	-4.465986	-3.863686	-0.139911
H	-4.309327	-1.469970	-2.054375
H	-5.788816	-2.321437	-1.611743
H	-4.900026	-1.421698	-0.394507
H	-4.316566	2.231074	1.456047
H	-2.659127	2.525103	0.944087
H	0.649824	-1.537642	1.759304
H	-4.967138	1.780134	-0.938849
H	-4.324974	3.404285	-0.703804
H	-3.317375	2.160557	-1.445115
H	2.779969	2.081814	-0.839073
H	3.039326	-1.706864	1.166686

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	1.880892
Cl2	C13	1.719007
S3	P4	2.071343
S3	C8	1.833296
P4	O7	1.472102
P4	O5	1.635079
P4	O6	1.588319
O5	C11	1.362120
O6	C12	1.439904
C8	C9	1.519651
C8	H20	1.089135
C8	H19	1.090350
C9	H22	1.092437
C9	H21	1.094356
C9	C10	1.520213
C10	H23	1.090113
C10	H24	1.089741
C10	H25	1.089832
C11	C13	1.389891
C11	C14	1.385135
C12	C15	1.511882
C12	H27	1.091872
C12	H26	1.089238
C13	C16	1.385075
C14	C17	1.384860
C14	H28	1.081740
C15	H30	1.090530
C15	H31	1.088153
C15	H29	1.089681
C16	H32	1.080713
C16	C18	1.385688
C17	H33	1.080858
C17	C18	1.386095

Total SCF energy

	Value	Units
Total Energy	-4428.04502011	Eh
Nuclear Repulsion	2247.90581464	Eh
Electronic Energy	-6675.95083476	Eh
One Electron Energy	-10607.74634631	Eh
Two Electron Energy	3931.79551156	Eh
Potential Energy	-8847.51199311	Eh
Kinetic Energy	4419.46697300	Eh
Virial Ratio	2.00194097
Dispersion correction	-0.017826937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.66428	81.01951	-0.64477
y	-12.22062	11.86538	-0.35524
z	-2.61735	2.92612	0.30877
μ [Debye]			2.02907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04502011	Eh
Final Single Point Energy	-4428.06284705
Nuclear Repulsion	2247.90581464	Eh
Dispersion correction	-0.017826937	Eh

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