Chlorpyrifos_CONF1_octanol

Title:	Chlorpyrifos_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385710
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H11Cl3NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Chlorpyrifos_CONF1_octanol
Cl	-0.260709	3.385318	0.399327
Cl	-4.698736	0.384272	-0.202218
Cl	-2.812335	-2.158810	-0.243613
S	2.035372	-1.228369	-1.713140
P	2.083186	-0.453205	0.034569
O	1.792641	-1.357756	1.300343
O	3.419723	0.293419	0.449103
O	1.031535	0.778570	0.311497
N	-0.862424	-0.481990	0.047596
C	2.069183	-2.777080	1.329918
C	4.278740	0.959408	-0.497851
C	-0.298910	0.690598	0.185219
C	0.835845	-3.581220	1.006276
C	3.709548	2.274786	-0.969099
C	-1.041939	1.870617	0.216125
C	-2.412496	1.778522	0.098527
C	-2.998669	0.529121	-0.050250
C	-2.164968	-0.578717	-0.069319
H	2.886699	-3.019072	0.648025
H	2.415551	-2.977648	2.342888
H	5.214844	1.107532	0.037371
H	4.474911	0.291512	-1.338971
H	1.068882	-4.640762	1.121240
H	0.013496	-3.345906	1.681739
H	0.506497	-3.420673	-0.019636
H	4.450880	2.771081	-1.596871
H	2.809096	2.143180	-1.570579
H	3.479701	2.938101	-0.134931
H	-3.024581	2.670228	0.118333

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.714119
Cl2	C17	1.712981
Cl3	C18	1.716437
S4	P5	1.912499
P5	O7	1.586070
P5	O6	1.582660
P5	O8	1.643146
O6	C10	1.446316
O7	C11	1.441587
O8	C12	1.339317
N9	C18	1.311353
N9	C12	1.308224
C10	H19	1.091728
C10	H20	1.089177
C10	C13	1.507484
C11	H21	1.088436
C11	C14	1.508732
C11	H22	1.091811
C12	C15	1.394809
C13	H23	1.090941
C13	H25	1.089376
C13	H24	1.089899
C14	H26	1.090862
C14	H27	1.090831
C14	H28	1.090253
C15	C16	1.378672
C16	C17	1.388069
C16	H29	1.081749
C17	C18	1.386624

Solvation input


CPCM Dielectric	-0.01558779Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2750.38952717	Eh
Nuclear Repulsion	2161.91306460	Eh
Electronic Energy	-4912.30259177	Eh
One Electron Energy	-8093.85832763	Eh
Two Electron Energy	3181.55573586	Eh
Potential Energy	-5494.75393094	Eh
Kinetic Energy	2744.36440377	Eh
Virial Ratio	2.00219545
Dispersion correction	-0.016140575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.54275	-31.01561	0.52714
y	-6.88491	7.55510	0.67018
z	1.40669	-0.76533	0.64136
μ [Debye]			2.71195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2750.38952717	Eh
Final Single Point Energy	-2750.40566775
CPCM Dielectric	-0.01558779	Eh
Nuclear Repulsion	2161.9130646	Eh
Dispersion correction	-0.016140575	Eh

Report data

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