Profenofos_CONF256_octanol

Title:	Profenofos_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395495
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_CONF256_octanol
Br	4.961963	0.532510	-0.317344
Cl	0.250822	2.734205	1.485277
S	-2.167824	-2.286442	0.583343
P	-2.125771	-0.439243	-0.333034
O	-0.987306	0.317701	0.550596
O	-3.434041	0.286092	0.189870
O	-1.886039	-0.426526	-1.791501
C	-3.019077	-3.271168	-0.711348
C	-4.497532	-2.973245	-0.876513
C	-5.320451	-3.197584	0.379576
C	0.350384	0.314711	0.299400
C	-4.006076	1.435446	-0.482777
C	1.071919	1.428595	0.720296
C	1.023079	-0.731311	-0.314440
C	-3.193051	2.690357	-0.290673
C	2.443576	1.499030	0.543475
C	2.394987	-0.671663	-0.500718
C	3.096278	0.442763	-0.071269
H	-2.865568	-4.301419	-0.384685
H	-2.473324	-3.145705	-1.645495
H	-4.637772	-1.955109	-1.247238
H	-4.855941	-3.631720	-1.672940
H	-5.203417	-4.216922	0.752909
H	-5.033171	-2.514927	1.180054
H	-6.380711	-3.039847	0.179952
H	-4.139435	1.204864	-1.540739
H	-4.993670	1.541923	-0.037792
H	0.497753	-1.619202	-0.639217
H	-2.231389	2.645343	-0.802034
H	-3.747894	3.529428	-0.712722
H	-3.022421	2.901222	0.764582
H	2.979158	2.375708	0.881966
H	2.893927	-1.503180	-0.979323

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	1.883982
Cl2	C13	1.721631
S3	P4	2.062440
S3	C8	1.835904
P4	O5	1.627842
P4	O7	1.478093
P4	O6	1.584648
O5	C11	1.361074
O6	C12	1.449377
C8	H20	1.089136
C8	H19	1.091646
C8	C9	1.517190
C9	H21	1.092568
C9	H22	1.093774
C9	C10	1.518316
C10	H25	1.090359
C10	H23	1.091845
C10	H24	1.090557
C11	C14	1.386896
C11	C13	1.392302
C12	C15	1.507553
C12	H26	1.090980
C12	H27	1.088435
C13	C16	1.384800
C14	C17	1.385781
C14	H28	1.081572
C15	H31	1.089560
C15	H30	1.090879
C15	H29	1.090096
C16	H32	1.081660
C16	C18	1.385507
C17	H33	1.081399
C17	C18	1.384984

Solvation input


CPCM Dielectric	-0.01996548Eh
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	-4428.06601018	Eh
Nuclear Repulsion	2213.54207731	Eh
Electronic Energy	-6641.60808749	Eh
One Electron Energy	-10539.45185016	Eh
Two Electron Energy	3897.84376267	Eh
Potential Energy	-8847.48406732	Eh
Kinetic Energy	4419.41805713	Eh
Virial Ratio	2.00195681
Dispersion correction	-0.017195007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.14759	83.75359	-1.39400
y	-19.20643	18.52253	-0.68390
z	-4.30077	4.22831	-0.07246
μ [Debye]			3.95100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06601018	Eh
Final Single Point Energy	-4428.08320519
CPCM Dielectric	-0.01996548	Eh
Nuclear Repulsion	2213.54207731	Eh
Dispersion correction	-0.017195007	Eh

Report data

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