Profenofos_CONF802_octanol

Title:	Profenofos_CONF802_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395411
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_CONF802_octanol
Br	4.230808	1.968727	0.844995
Cl	0.108338	-1.573158	1.714395
S	-3.282072	-1.839891	-1.674160
P	-1.998463	-0.292967	-1.256134
O	-0.576554	-1.075623	-1.105595
O	-2.240147	0.233127	0.224058
O	-2.049146	0.740066	-2.313192
C	-2.935771	-3.095670	-0.375501
C	-3.599168	-2.842111	0.964242
C	-5.112630	-2.741676	0.894582
C	0.518119	-0.378923	-0.669492
C	-2.550314	1.613404	0.528802
C	0.947869	-0.519633	0.644537
C	1.210867	0.452936	-1.533428
C	-1.296605	2.402397	0.807031
C	2.057420	0.175137	1.099960
C	2.323262	1.151246	-1.093787
C	2.730134	1.013318	0.224728
H	-1.857618	-3.213667	-0.283202
H	-3.316535	-4.015946	-0.822769
H	-3.317253	-3.682563	1.605672
H	-3.180599	-1.951020	1.433218
H	-5.548086	-3.624955	0.423128
H	-5.540655	-2.656276	1.893788
H	-5.435389	-1.868576	0.326217
H	-3.126369	2.058569	-0.283674
H	-3.192415	1.572284	1.407358
H	0.889091	0.546005	-2.562303
H	-0.646801	2.455552	-0.067579
H	-1.572421	3.423052	1.076442
H	-0.732777	1.979911	1.639212
H	2.375726	0.058007	2.126997
H	2.851325	1.794182	-1.784697

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	1.884028
Cl2	C13	1.720268
S3	P4	2.053137
S3	C8	1.839408
P4	O7	1.478884
P4	O6	1.589388
P4	O5	1.630042
O5	C11	1.368899
O6	C12	1.447148
C8	H19	1.088511
C8	C9	1.516344
C8	H20	1.091759
C9	H21	1.094197
C9	H22	1.090496
C9	C10	1.518390
C10	H25	1.090649
C10	H23	1.091821
C10	H24	1.090372
C11	C13	1.389661
C11	C14	1.385018
C12	H26	1.090930
C12	H27	1.088965
C12	C15	1.507218
C13	C16	1.386080
C14	H28	1.082028
C14	C17	1.385043
C15	H31	1.090377
C15	H30	1.091052
C15	H29	1.090877
C16	C18	1.386046
C16	H32	1.081593
C17	C18	1.386741
C17	H33	1.081468

Solvation input


CPCM Dielectric	-0.02034381Eh
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	-4428.06557352	Eh
Nuclear Repulsion	2285.61056557	Eh
Electronic Energy	-6713.67613908	Eh
One Electron Energy	-10683.02691090	Eh
Two Electron Energy	3969.35077181	Eh
Potential Energy	-8847.48300673	Eh
Kinetic Energy	4419.41743321	Eh
Virial Ratio	2.00195685
Dispersion correction	-0.019722691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.01014	66.86517	-0.14497
y	-22.48032	22.03302	-0.44730
z	-3.33408	4.85510	1.52102
μ [Debye]			4.04665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06557352	Eh
Final Single Point Energy	-4428.08529621
CPCM Dielectric	-0.02034381	Eh
Nuclear Repulsion	2285.61056557	Eh
Dispersion correction	-0.019722691	Eh

Report data

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