Profenofos_CONF600_gas

Title:	Profenofos_CONF600_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395643
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_CONF600_gas
Br	3.939943	-1.508064	0.186573
Cl	-0.215992	1.654254	1.928723
S	-3.002069	-0.557480	0.783098
P	-2.673247	0.433174	-1.016390
O	-1.298212	1.283755	-0.761984
O	-3.704510	1.626621	-1.136336
O	-2.655430	-0.470025	-2.176192
C	-3.094377	-2.288769	0.196643
C	-1.737293	-2.930714	-0.027684
C	-1.880513	-4.379743	-0.473413
C	-0.119825	0.631254	-0.562674
C	-3.689253	2.879928	-0.442964
C	0.507661	0.728647	0.674072
C	0.479780	-0.101288	-1.576360
C	-3.977815	2.751800	1.035870
C	1.720388	0.097097	0.901793
C	1.690033	-0.738280	-1.359842
C	2.300869	-0.638260	-0.119518
H	-3.707466	-2.321619	-0.702683
H	-3.644004	-2.802123	0.988562
H	-1.191954	-2.369208	-0.787081
H	-1.148990	-2.871920	0.890398
H	-2.429220	-4.450021	-1.413339
H	-0.903959	-4.837247	-0.628151
H	-2.411269	-4.980715	0.266824
H	-2.735779	3.383645	-0.611016
H	-4.464949	3.468171	-0.931738
H	-0.006259	-0.172000	-2.539532
H	-4.088260	3.749086	1.462547
H	-4.900826	2.203206	1.217346
H	-3.169171	2.257905	1.573799
H	2.193072	0.181895	1.870174
H	2.145847	-1.307745	-2.157666

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	1.880642
Cl2	C13	1.718887
S3	C8	1.830249
S3	P4	2.080307
P4	O6	1.581836
P4	O7	1.470111
P4	O5	1.636744
O5	C11	1.361645
O6	C12	1.432402
C8	H20	1.092135
C8	H19	1.088919
C8	C9	1.517924
C9	C10	1.522784
C9	H22	1.091985
C9	H21	1.090581
C10	H24	1.089455
C10	H23	1.090633
C10	H25	1.091247
C11	C13	1.390239
C11	C14	1.386976
C12	C15	1.512162
C12	H26	1.091368
C12	H27	1.089327
C13	C16	1.386153
C14	H28	1.081173
C14	C17	1.384685
C15	H29	1.090335
C15	H31	1.089589
C15	H30	1.088962
C16	H32	1.080917
C16	C18	1.385924
C17	C18	1.386192
C17	H33	1.081009

Total SCF energy

	Value	Units
Total Energy	-4428.04465649	Eh
Nuclear Repulsion	2293.86238514	Eh
Electronic Energy	-6721.90704163	Eh
One Electron Energy	-10699.29174614	Eh
Two Electron Energy	3977.38470451	Eh
Potential Energy	-8847.49782363	Eh
Kinetic Energy	4419.45316714	Eh
Virial Ratio	2.00194402
Dispersion correction	-0.018787285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.69365	61.49531	-0.19835
y	1.84223	-1.58724	0.25499
z	-4.82998	5.43996	0.60998
μ [Debye]			1.75446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04465649	Eh
Final Single Point Energy	-4428.06344378
Nuclear Repulsion	2293.86238514	Eh
Dispersion correction	-0.018787285	Eh

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