Chlorpyrifos_CONF23_octanol

Title:	Chlorpyrifos_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385698
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_CONF23_octanol
Cl	-0.793637	1.363496	2.806515
Cl	-4.499195	1.268958	-1.100273
Cl	-2.323548	-0.086329	-2.957369
S	1.170546	-2.716017	-0.152470
P	1.874322	-0.953469	0.040870
O	3.105040	-0.740802	1.018307
O	2.347387	-0.279148	-1.305653
O	0.848379	0.141583	0.731959
N	-0.741011	0.091939	-0.915025
C	3.347394	-1.553764	2.185613
C	2.921209	1.050729	-1.382123
C	-0.397754	0.391051	0.312737
C	2.419261	-1.228258	3.329927
C	4.410452	0.974591	-1.601025
C	-1.286758	0.984500	1.208871
C	-2.563924	1.261403	0.770771
C	-2.918775	0.935582	-0.530360
C	-1.957459	0.344476	-1.336962
H	3.276300	-2.607615	1.908962
H	4.382184	-1.346847	2.452666
H	2.424017	1.532227	-2.223087
H	2.685957	1.630700	-0.487898
H	2.736089	-1.796770	4.205332
H	2.453248	-0.170236	3.590049
H	1.386743	-1.506557	3.117709
H	4.654901	0.407733	-2.499462
H	4.799519	1.985430	-1.729689
H	4.926096	0.525409	-0.752539
H	-3.283007	1.722676	1.434371

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	1.714431
Cl2	C17	1.712795
Cl3	C18	1.716197
S4	P5	1.907684
P5	O7	1.578488
P5	O8	1.652060
P5	O6	1.585963
O6	C10	1.442999
O7	C11	1.450411
O8	C12	1.338219
N9	C12	1.309463
N9	C18	1.312079
C10	H20	1.088541
C10	H19	1.091875
C10	C13	1.508920
C11	H22	1.091489
C11	C14	1.507169
C11	H21	1.089156
C12	C15	1.394835
C13	H24	1.090059
C13	H23	1.090834
C13	H25	1.090220
C14	H26	1.090079
C14	H27	1.090744
C14	H28	1.089762
C15	C16	1.378318
C16	C17	1.387451
C16	H29	1.081766
C17	C18	1.387134

Solvation input


CPCM Dielectric	-0.01922552Eh
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	-2750.38998472	Eh
Nuclear Repulsion	2149.59231933	Eh
Electronic Energy	-4899.98230405	Eh
One Electron Energy	-8068.91941786	Eh
Two Electron Energy	3168.93711381	Eh
Potential Energy	-5494.74132098	Eh
Kinetic Energy	2744.35133626	Eh
Virial Ratio	2.00220039
Dispersion correction	-0.015767344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.24988	-36.40009	0.84980
y	-2.13460	4.00672	1.87212
z	10.24795	-8.78662	1.46134
μ [Debye]			6.41144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2750.38998472	Eh
Final Single Point Energy	-2750.40575207
CPCM Dielectric	-0.01922552	Eh
Nuclear Repulsion	2149.59231933	Eh
Dispersion correction	-0.015767344	Eh

Report data

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