Chlorpyrifos_CONF29_octanol

Title:	Chlorpyrifos_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385695
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_CONF29_octanol
Cl	-1.538595	0.033847	3.107495
Cl	-4.143856	1.921277	-1.215503
Cl	-1.601514	1.118894	-2.932706
S	1.263771	-2.656831	-0.881400
P	1.748361	-1.233782	0.296875
O	2.621325	-1.730044	1.521571
O	2.459906	0.058788	-0.288340
O	0.513093	-0.536632	1.131168
N	-0.598226	0.277725	-0.699607
C	3.545502	-0.923280	2.286065
C	3.259838	0.054768	-1.492902
C	-0.567180	0.034009	0.584669
C	2.875357	0.102622	3.165238
C	2.474886	0.597368	-2.657342
C	-1.630412	0.358971	1.427288
C	-2.743694	0.950005	0.869749
C	-2.769234	1.195341	-0.496066
C	-1.654406	0.837085	-1.239384
H	4.086850	-1.647417	2.892099
H	4.265244	-0.456638	1.611768
H	4.120177	0.683531	-1.268246
H	3.627938	-0.951568	-1.700005
H	3.634428	0.549220	3.808687
H	2.416439	0.909943	2.595533
H	2.120273	-0.348465	3.808654
H	2.096451	1.599036	-2.453858
H	3.130917	0.658579	-3.526027
H	1.637475	-0.048626	-2.915723
H	-3.590161	1.216726	1.488287

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	1.713835
Cl2	C17	1.712939
Cl3	C18	1.717426
S4	P5	1.910033
P5	O8	1.645585
P5	O7	1.587296
P5	O6	1.583737
O6	C10	1.445483
O7	C11	1.445987
O8	C12	1.338388
N9	C12	1.307565
N9	C18	1.311396
C10	H20	1.091082
C10	H19	1.088444
C10	C13	1.508149
C11	H22	1.091376
C11	H21	1.089035
C11	C14	1.505485
C12	C15	1.395016
C13	H24	1.089466
C13	H23	1.090718
C13	H25	1.089778
C14	H26	1.089935
C14	H27	1.090292
C14	H28	1.088727
C15	C16	1.378248
C16	C17	1.387909
C16	H29	1.081774
C17	C18	1.386979

Solvation input


CPCM Dielectric	-0.01875957Eh
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	-2750.38765851	Eh
Nuclear Repulsion	2162.95034411	Eh
Electronic Energy	-4913.33800262	Eh
One Electron Energy	-8095.72207437	Eh
Two Electron Energy	3182.38407175	Eh
Potential Energy	-5494.73891132	Eh
Kinetic Energy	2744.35125281	Eh
Virial Ratio	2.00219957
Dispersion correction	-0.016577993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.42750	-33.30874	1.11875
y	-0.86775	2.61702	1.74927
z	5.17071	-4.10197	1.06873
μ [Debye]			5.93592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2750.38765851	Eh
Final Single Point Energy	-2750.4042365
CPCM Dielectric	-0.01875957	Eh
Nuclear Repulsion	2162.95034411	Eh
Dispersion correction	-0.016577993	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License