Profenofos_CONF206_octanol

Title:	Profenofos_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395513
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_CONF206_octanol
Br	4.636095	0.805174	1.327626
Cl	0.255342	2.485438	-1.561006
S	-2.245946	-1.983479	0.378842
P	-2.045600	-0.272428	-0.762554
O	-0.571997	-0.324331	-1.451576
O	-1.844105	0.843383	0.344277
O	-3.064268	-0.082611	-1.814445
C	-2.937524	-3.148110	-0.864148
C	-4.452517	-3.105531	-0.941998
C	-5.143662	-3.524641	0.343871
C	0.589786	-0.072183	-0.782236
C	-2.894981	1.749423	0.754290
C	1.110234	1.217624	-0.771236
C	1.284289	-1.096165	-0.161955
C	-3.915301	1.083732	1.643169
C	2.318160	1.487096	-0.148854
C	2.491312	-0.842047	0.469378
C	2.995760	0.448671	0.472461
H	-2.589014	-4.129465	-0.538639
H	-2.473921	-2.953052	-1.830566
H	-4.777135	-2.107569	-1.240000
H	-4.747684	-3.779002	-1.752109
H	-4.872525	-4.543149	0.628098
H	-4.886381	-2.867224	1.176124
H	-6.227531	-3.492037	0.229535
H	-2.375779	2.545015	1.285483
H	-3.361316	2.186223	-0.129795
H	0.888234	-2.102575	-0.181959
H	-4.502510	0.333986	1.112078
H	-3.448701	0.614128	2.509158
H	-4.607404	1.843379	2.008892
H	2.709403	2.495641	-0.155697
H	3.019954	-1.655169	0.947343

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	1.883906
Cl2	C13	1.721026
S3	P4	2.066548
S3	C8	1.838388
P4	O5	1.627560
P4	O6	1.584522
P4	O7	1.476547
O5	C11	1.364307
O6	C12	1.446845
C8	H20	1.089467
C8	H19	1.091088
C8	C9	1.517589
C9	H21	1.090922
C9	H22	1.094060
C9	C10	1.518813
C10	H25	1.090370
C10	H24	1.091346
C10	H23	1.091631
C11	C14	1.384060
C11	C13	1.390895
C12	H27	1.090811
C12	C15	1.508079
C12	H26	1.088441
C13	C16	1.385301
C14	C17	1.385663
C14	H28	1.081721
C15	H29	1.090409
C15	H30	1.090037
C15	H31	1.090790
C16	C18	1.386903
C16	H32	1.081795
C17	C18	1.385796
C17	H33	1.081240

Solvation input


CPCM Dielectric	-0.02141932Eh
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	-4428.06519547	Eh
Nuclear Repulsion	2236.63909729	Eh
Electronic Energy	-6664.70429276	Eh
One Electron Energy	-10585.60293980	Eh
Two Electron Energy	3920.89864704	Eh
Potential Energy	-8847.48710319	Eh
Kinetic Energy	4419.42190772	Eh
Virial Ratio	2.00195575
Dispersion correction	-0.017157804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.29353	80.97724	-0.31629
y	-27.02657	26.07397	-0.95261
z	-5.76602	7.07095	1.30494
μ [Debye]			4.18460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06519547	Eh
Final Single Point Energy	-4428.08235327
CPCM Dielectric	-0.02141932	Eh
Nuclear Repulsion	2236.63909729	Eh
Dispersion correction	-0.017157804	Eh

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