Profenofos_CONF174_octanol

Title:	Profenofos_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395524
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_CONF174_octanol
Br	4.840778	-0.035515	0.273732
Cl	-0.055420	1.945153	1.843905
S	-1.949959	-1.387074	0.463090
P	-2.126128	-0.052646	-1.113285
O	-0.983261	1.042697	-0.745004
O	-3.427716	0.837331	-1.000939
O	-2.029637	-0.687293	-2.443728
C	-2.640884	-2.900505	-0.308287
C	-4.147225	-2.887715	-0.491363
C	-4.927856	-2.789719	0.807110
C	0.330422	0.743631	-0.536039
C	-3.714990	1.891845	-0.057325
C	0.909678	1.147361	0.661805
C	1.103508	0.099672	-1.488068
C	-3.975793	1.400479	1.344623
C	2.254131	0.923702	0.909319
C	2.446895	-0.140583	-1.249501
C	3.011546	0.274796	-0.053489
H	-2.341195	-3.694200	0.379192
H	-2.117525	-3.073092	-1.247035
H	-4.435622	-2.082087	-1.170854
H	-4.406412	-3.818441	-1.004218
H	-4.684016	-3.614710	1.479606
H	-4.721107	-1.857870	1.336375
H	-6.001184	-2.824944	0.617186
H	-2.909013	2.626167	-0.075538
H	-4.605108	2.371363	-0.461081
H	0.665934	-0.205790	-2.429162
H	-4.336313	2.242154	1.937825
H	-4.743077	0.626438	1.364338
H	-3.081350	1.017078	1.833002
H	2.686695	1.252344	1.844726
H	3.033327	-0.644605	-2.005497

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	1.884000
Cl2	C13	1.721989
S3	P4	2.072846
S3	C8	1.833814
P4	O7	1.477216
P4	O5	1.625285
P4	O6	1.580763
O5	C11	1.363404
O6	C12	1.443930
C8	H19	1.091967
C8	C9	1.517479
C8	H20	1.088549
C9	H21	1.092665
C9	H22	1.093823
C9	C10	1.518229
C10	H25	1.090571
C10	H24	1.091425
C10	H23	1.091934
C11	C14	1.385173
C11	C13	1.390455
C12	C15	1.508283
C12	H27	1.088699
C12	H26	1.090486
C13	C16	1.385222
C14	C17	1.385397
C14	H28	1.081867
C15	H30	1.090070
C15	H31	1.088824
C15	H29	1.091000
C16	H32	1.081713
C16	C18	1.386274
C17	H33	1.081421
C17	C18	1.386295

Solvation input


CPCM Dielectric	-0.02033206Eh
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	-4428.06490073	Eh
Nuclear Repulsion	2252.52360713	Eh
Electronic Energy	-6680.58850786	Eh
One Electron Energy	-10617.05351630	Eh
Two Electron Energy	3936.46500844	Eh
Potential Energy	-8847.46834563	Eh
Kinetic Energy	4419.40344490	Eh
Virial Ratio	2.00195987
Dispersion correction	-0.018206495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-82.40247	81.64563	-0.75684
y	-13.13748	13.01815	-0.11933
z	-1.82911	3.01190	1.18279
μ [Debye]			3.58208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06490073	Eh
Final Single Point Energy	-4428.08310723
CPCM Dielectric	-0.02033206	Eh
Nuclear Repulsion	2252.52360713	Eh
Dispersion correction	-0.018206495	Eh

Report data

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