Profenofos_CONF615_gas

Title:	Profenofos_CONF615_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395639
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_CONF615_gas
Br	4.322840	-1.045543	0.005814
Cl	0.039030	0.984966	2.803433
S	-2.520092	-0.833528	1.010401
P	-2.395927	0.768379	-0.297557
O	-1.068786	1.602964	0.172403
O	-3.514975	1.761901	0.232755
O	-2.407188	0.418245	-1.730377
C	-2.327617	-2.230418	-0.158090
C	-0.884581	-2.528831	-0.519757
C	-0.772293	-3.770009	-1.394396
C	0.152528	1.004659	0.112765
C	-4.170894	2.679357	-0.658964
C	0.792870	0.654998	1.297408
C	0.772715	0.751163	-1.100933
C	-3.281514	3.831791	-1.067642
C	2.039623	0.050088	1.269547
C	2.017777	0.146373	-1.140900
C	2.639038	-0.206897	0.046853
H	-2.933050	-2.038765	-1.042856
H	-2.778867	-3.071300	0.372469
H	-0.459786	-1.674303	-1.046936
H	-0.297270	-2.655203	0.392147
H	0.267973	-3.970343	-1.649358
H	-1.163350	-4.655559	-0.890884
H	-1.322100	-3.649037	-2.328704
H	-4.535320	2.140996	-1.536032
H	-5.035426	3.035324	-0.100657
H	0.270889	1.024925	-2.018985
H	-2.881864	4.353745	-0.199349
H	-2.448726	3.500698	-1.687333
H	-3.862645	4.544942	-1.653002
H	2.523112	-0.217802	2.198304
H	2.489532	-0.049070	-2.093428

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	1.881542
Cl2	C13	1.716177
S3	P4	2.071781
S3	C8	1.831316
P4	O5	1.636673
P4	O6	1.587635
P4	O7	1.475023
O5	C11	1.361298
O6	C12	1.437748
C8	H20	1.091880
C8	H19	1.089078
C8	C9	1.517302
C9	H21	1.090223
C9	C10	1.522539
C9	H22	1.092004
C10	H23	1.089630
C10	H25	1.090804
C10	H24	1.091169
C11	C13	1.391287
C11	C14	1.386346
C12	C15	1.511992
C12	H27	1.088960
C12	H26	1.091736
C13	C16	1.386032
C14	C17	1.384755
C14	H28	1.081478
C15	H29	1.089077
C15	H31	1.090387
C15	H30	1.089576
C16	H32	1.080794
C16	C18	1.385756
C17	H33	1.080768
C17	C18	1.386190

Total SCF energy

	Value	Units
Total Energy	-4428.04487460	Eh
Nuclear Repulsion	2292.39289487	Eh
Electronic Energy	-6720.43776947	Eh
One Electron Energy	-10696.61352318	Eh
Two Electron Energy	3976.17575371	Eh
Potential Energy	-8847.51595947	Eh
Kinetic Energy	4419.47108487	Eh
Virial Ratio	2.00194000
Dispersion correction	-0.018590198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.02235	58.64591	-0.37643
y	4.53777	-4.50612	0.03166
z	-16.39724	16.06503	-0.33221
μ [Debye]			1.27867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0448746	Eh
Final Single Point Energy	-4428.0634648
Nuclear Repulsion	2292.39289487	Eh
Dispersion correction	-0.018590198	Eh

Report data

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