Profenofos_CONF86_octanol

Title:	Profenofos_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395382
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_CONF86_octanol
Br	4.280083	-0.422763	1.117550
Cl	0.547579	0.776797	-2.749037
S	-2.510328	-1.593251	0.543655
P	-2.761902	0.366665	-0.051193
O	-1.325531	0.930995	-0.579686
O	-2.976707	1.048930	1.365143
O	-3.760713	0.624481	-1.107112
C	-2.897934	-2.457383	-1.028638
C	-1.865102	-2.305645	-2.128822
C	-0.482308	-2.811654	-1.761083
C	-0.081068	0.625171	-0.133293
C	-3.741095	2.265776	1.540406
C	0.927491	0.526296	-1.088573
C	0.235991	0.433600	1.203559
C	-3.071230	3.473069	0.935240
C	2.229165	0.225932	-0.724896
C	1.531980	0.119411	1.580653
C	2.518278	0.013370	0.613826
H	-3.886680	-2.138001	-1.354818
H	-2.983080	-3.500804	-0.718383
H	-2.245972	-2.871120	-2.984258
H	-1.817544	-1.266222	-2.459546
H	-0.507017	-3.871299	-1.499252
H	0.206952	-2.695217	-2.597637
H	-0.060761	-2.271775	-0.912229
H	-4.742241	2.119750	1.131670
H	-3.833387	2.372904	2.619490
H	-0.517037	0.535849	1.973050
H	-3.025615	3.420598	-0.153038
H	-3.653253	4.358825	1.193443
H	-2.062412	3.612335	1.324174
H	2.993041	0.153020	-1.487289
H	1.751082	-0.034741	2.628349

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	1.883589
Cl2	C13	1.721692
S3	C8	1.835502
S3	P4	2.063590
P4	O6	1.586706
P4	O7	1.476163
P4	O5	1.631237
O5	C11	1.357013
O6	C12	1.447660
C8	H20	1.091895
C8	H19	1.089044
C8	C9	1.516632
C9	H22	1.091806
C9	H21	1.093890
C9	C10	1.517694
C10	H25	1.090745
C10	H23	1.091794
C10	H24	1.090165
C11	C14	1.387227
C11	C13	1.392669
C12	H27	1.088309
C12	C15	1.507482
C12	H26	1.091184
C13	C16	1.384498
C14	H28	1.081491
C14	C17	1.385822
C15	H30	1.090864
C15	H29	1.090497
C15	H31	1.090128
C16	H32	1.081696
C16	C18	1.385982
C17	C18	1.385201
C17	H33	1.081404

Solvation input


CPCM Dielectric	-0.02142597Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06526095	Eh
Nuclear Repulsion	2289.17015573	Eh
Electronic Energy	-6717.23541668	Eh
One Electron Energy	-10690.34118484	Eh
Two Electron Energy	3973.10576816	Eh
Potential Energy	-8847.48119596	Eh
Kinetic Energy	4419.41593502	Eh
Virial Ratio	2.00195712
Dispersion correction	-0.019608887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.83037	60.81821	-0.01216
y	0.72718	-0.93574	-0.20855
z	-9.66662	10.88090	1.21428
μ [Debye]			3.13179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06526095	Eh
Final Single Point Energy	-4428.08486983
CPCM Dielectric	-0.02142597	Eh
Nuclear Repulsion	2289.17015573	Eh
Dispersion correction	-0.019608887	Eh

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