Profenofos_CONF255_octanol

Title:	Profenofos_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395496
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_CONF255_octanol
Br	4.530625	-0.670336	0.487239
Cl	0.287174	2.732923	1.338288
S	-2.530363	-1.236062	0.690171
P	-2.463084	0.138264	-0.855438
O	-1.160200	1.024203	-0.454509
O	-3.604888	1.215416	-0.667044
O	-2.475727	-0.428642	-2.218245
C	-3.539872	-2.558940	-0.097368
C	-2.721356	-3.568451	-0.878815
C	-1.724148	-4.339511	-0.032668
C	0.112105	0.579214	-0.274006
C	-3.858453	1.941035	0.556076
C	0.925668	1.331598	0.568209
C	0.635715	-0.543105	-0.897905
C	-3.573201	3.406405	0.356028
C	2.243832	0.971184	0.792416
C	1.949398	-0.921300	-0.671264
C	2.744236	-0.162319	0.171931
H	-4.309753	-2.095709	-0.712774
H	-4.049909	-3.032907	0.742557
H	-3.435198	-4.264550	-1.329457
H	-2.214202	-3.073478	-1.707917
H	-0.966053	-3.684156	0.399519
H	-2.218977	-4.863571	0.787149
H	-1.203313	-5.085713	-0.633339
H	-4.907610	1.771503	0.795269
H	-3.266329	1.537797	1.380201
H	0.037362	-1.130501	-1.580815
H	-3.834297	3.945483	1.267409
H	-2.519264	3.589122	0.149333
H	-4.166405	3.823212	-0.458079
H	2.856680	1.575522	1.447269
H	2.332189	-1.803517	-1.165725

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	1.883796
Cl2	C13	1.721746
S3	C8	1.841014
S3	P4	2.069349
P4	O6	1.580970
P4	O7	1.476071
P4	O5	1.625773
O5	C11	1.359910
O6	C12	1.444590
C8	H19	1.089047
C8	H20	1.090989
C8	C9	1.516489
C9	H21	1.094167
C9	H22	1.090694
C9	C10	1.518197
C10	H24	1.091602
C10	H25	1.090363
C10	H23	1.091322
C11	C14	1.386729
C11	C13	1.391867
C12	H26	1.089351
C12	H27	1.091968
C12	C15	1.506219
C13	C16	1.384819
C14	C17	1.385699
C14	H28	1.081400
C15	H30	1.089446
C15	H31	1.090133
C15	H29	1.090592
C16	H32	1.081499
C16	C18	1.385725
C17	H33	1.081354
C17	C18	1.385207

Solvation input


CPCM Dielectric	-0.02065589Eh
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	-4428.06622755	Eh
Nuclear Repulsion	2239.91794527	Eh
Electronic Energy	-6667.98417282	Eh
One Electron Energy	-10591.61671672	Eh
Two Electron Energy	3923.63254391	Eh
Potential Energy	-8847.47460428	Eh
Kinetic Energy	4419.40837673	Eh
Virial Ratio	2.00195905
Dispersion correction	-0.017487367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.07774	69.18208	-0.89566
y	-9.35214	8.79035	-0.56179
z	-6.36486	7.77280	1.40794
μ [Debye]			4.47537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06622755	Eh
Final Single Point Energy	-4428.08371492
CPCM Dielectric	-0.02065589	Eh
Nuclear Repulsion	2239.91794527	Eh
Dispersion correction	-0.017487367	Eh

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