Chlorpyrifos_CONF96_octanol

Title:	Chlorpyrifos_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385669
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_CONF96_octanol
Cl	-1.524414	-2.510869	-0.980584
Cl	-4.372054	1.585386	1.041512
Cl	-1.825236	3.411822	0.595229
S	3.337030	-1.207455	-1.533813
P	1.903034	-0.686712	-0.381851
O	1.343349	-1.716311	0.686467
O	2.111000	0.611920	0.509146
O	0.542666	-0.410815	-1.246217
N	-0.695231	1.277692	-0.340619
C	2.224281	-2.452335	1.568524
C	2.694620	1.823494	-0.021939
C	-0.609095	0.014618	-0.674266
C	2.362364	-3.876977	1.102770
C	4.113802	1.976818	0.458329
C	-1.671057	-0.869692	-0.514754
C	-2.850277	-0.383274	0.017174
C	-2.927477	0.952643	0.375151
C	-1.804993	1.747077	0.172434
H	3.198531	-1.964569	1.634746
H	1.762927	-2.398712	2.552847
H	2.647675	1.827290	-1.112760
H	2.062413	2.634769	0.335929
H	2.971126	-4.429226	1.819758
H	1.393456	-4.371404	1.037531
H	2.852049	-3.935779	0.131618
H	4.515955	2.922163	0.091996
H	4.168717	1.990787	1.547033
H	4.751117	1.175066	0.085714
H	-3.701056	-1.036705	0.156808

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	1.712298
Cl2	C17	1.712076
Cl3	C18	1.717714
S4	P5	1.911684
P5	O7	1.588575
P5	O8	1.635191
P5	O6	1.585757
O6	C10	1.447687
O7	C11	1.445882
O8	C12	1.354502
N9	C12	1.309235
N9	C18	1.309625
C10	C13	1.505191
C10	H19	1.091542
C10	H20	1.088400
C11	H22	1.089001
C11	H21	1.091837
C11	C14	1.506069
C12	C15	1.391119
C13	H23	1.090707
C13	H25	1.089213
C13	H24	1.089723
C14	H28	1.089871
C14	H27	1.090178
C14	H26	1.090690
C15	C16	1.382067
C16	C17	1.385201
C16	H29	1.081802
C17	C18	1.390032

Solvation input


CPCM Dielectric	-0.01621242Eh
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	-2750.38728021	Eh
Nuclear Repulsion	2152.88369674	Eh
Electronic Energy	-4903.27097695	Eh
One Electron Energy	-8075.28594300	Eh
Two Electron Energy	3172.01496605	Eh
Potential Energy	-5494.73604630	Eh
Kinetic Energy	2744.34876609	Eh
Virial Ratio	2.00220035
Dispersion correction	-0.015683127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.72900	-34.29976	-0.57076
y	-9.84223	9.66647	-0.17576
z	7.35104	-5.85351	1.49753
μ [Debye]			4.09794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2750.38728021	Eh
Final Single Point Energy	-2750.40296334
CPCM Dielectric	-0.01621242	Eh
Nuclear Repulsion	2152.88369674	Eh
Dispersion correction	-0.015683127	Eh

Report data

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