Chlorpyrifos_CONF20_octanol

Title:	Chlorpyrifos_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385700
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_CONF20_octanol
Cl	-0.240799	3.421875	-0.090647
Cl	-4.539726	0.223347	0.493700
Cl	-2.576574	-2.247777	0.166099
S	1.836359	-1.292411	-2.360377
P	2.142063	-0.404899	-0.696678
O	2.109271	-1.273421	0.630469
O	3.515377	0.373619	-0.643214
O	1.127528	0.856495	-0.355507
N	-0.707349	-0.478979	-0.094961
C	1.527936	-2.591821	0.740496
C	3.886421	1.452029	0.247877
C	-0.186852	0.720070	-0.155062
C	0.914859	-2.731638	2.109286
C	3.963488	1.048074	1.699010
C	-0.963378	1.870125	-0.013492
C	-2.317867	1.717887	0.192647
C	-2.858494	0.440131	0.248956
C	-1.995051	-0.634458	0.101053
H	0.781722	-2.741092	-0.038640
H	2.327813	-3.317251	0.587687
H	4.865137	1.762844	-0.113090
H	3.201951	2.288681	0.105003
H	1.655492	-2.605253	2.899396
H	0.113011	-2.010107	2.265704
H	0.490004	-3.730995	2.208393
H	4.387752	1.880732	2.260965
H	2.986797	0.830669	2.129085
H	4.613406	0.185285	1.843406
H	-2.954649	2.584861	0.307527

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	1.713476
Cl2	C17	1.712728
Cl3	C18	1.716158
S4	P5	1.910243
P5	O8	1.654326
P5	O7	1.579538
P5	O6	1.586419
O6	C10	1.445073
O7	C11	1.447303
O8	C12	1.336557
N9	C18	1.311782
N9	C12	1.308529
C10	H20	1.090597
C10	C13	1.506319
C10	H19	1.089114
C11	C14	1.508279
C11	H21	1.088480
C11	H22	1.090366
C12	C15	1.394870
C13	H25	1.090430
C13	H24	1.089970
C13	H23	1.090314
C14	H26	1.090464
C14	H27	1.089107
C14	H28	1.089793
C15	C16	1.378517
C16	C17	1.388564
C16	H29	1.081819
C17	C18	1.386416

Solvation input


CPCM Dielectric	-0.01688492Eh
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	-2750.38796632	Eh
Nuclear Repulsion	2175.38211152	Eh
Electronic Energy	-4925.77007784	Eh
One Electron Energy	-8119.99143886	Eh
Two Electron Energy	3194.22136102	Eh
Potential Energy	-5494.73321625	Eh
Kinetic Energy	2744.34524993	Eh
Virial Ratio	2.00220188
Dispersion correction	-0.016930747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.94641	-29.09887	-0.15247
y	-6.03093	7.13022	1.09929
z	13.60047	-11.47373	2.12675
μ [Debye]			6.09752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2750.38796632	Eh
Final Single Point Energy	-2750.40489707
CPCM Dielectric	-0.01688492	Eh
Nuclear Repulsion	2175.38211152	Eh
Dispersion correction	-0.016930747	Eh

Report data

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