Chlorpyrifos_CONF6_gas

Title:	Chlorpyrifos_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385713
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_CONF6_gas
Cl	-0.164686	3.414312	-0.245914
Cl	-4.624230	0.459030	0.368896
Cl	-2.758874	-2.106802	0.442404
S	1.754734	-1.433286	-2.052878
P	2.072241	-0.545166	-0.405694
O	1.953444	-1.370039	0.951108
O	3.476868	0.172297	-0.292322
O	1.114008	0.781865	-0.103745
N	-0.795055	-0.447536	0.146386
C	1.350056	-2.673024	1.033035
C	3.899455	0.981221	0.818367
C	-0.213163	0.716717	-0.001460
C	2.390093	-3.757523	0.885272
C	3.944962	2.438042	0.421941
C	-0.948006	1.903891	-0.049580
C	-2.319669	1.820354	0.068813
C	-2.923682	0.579923	0.221763
C	-2.098845	-0.536355	0.253093
H	0.873013	-2.707775	2.012099
H	0.569634	-2.772643	0.278763
H	3.254514	0.831349	1.686691
H	4.892196	0.619536	1.087136
H	2.837770	-3.737652	-0.107748
H	3.180733	-3.660837	1.628922
H	1.919895	-4.732291	1.019718
H	4.354620	3.025482	1.244273
H	4.583295	2.588458	-0.447784
H	2.952750	2.823469	0.194112
H	-2.923915	2.716197	0.037083

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	1.712749
Cl2	C17	1.711177
Cl3	C18	1.713996
S4	P5	1.898100
P5	O7	1.581323
P5	O6	1.592306
P5	O8	1.664450
O6	C10	1.438249
O7	C11	1.437556
O8	C12	1.332700
N9	C18	1.311161
N9	C12	1.309940
C10	H19	1.089653
C10	H20	1.089912
C10	C13	1.509851
C11	H22	1.090224
C11	H21	1.091969
C11	C14	1.510481
C12	C15	1.397030
C13	H24	1.089713
C13	H25	1.090566
C13	H23	1.089449
C14	H27	1.089273
C14	H28	1.088552
C14	H26	1.090475
C15	C16	1.379295
C16	C17	1.388126
C16	H29	1.081043
C17	C18	1.388313

Total SCF energy

	Value	Units
Total Energy	-2750.37160415	Eh
Nuclear Repulsion	2159.84944556	Eh
Electronic Energy	-4910.22104971	Eh
One Electron Energy	-8088.87936531	Eh
Two Electron Energy	3178.65831560	Eh
Potential Energy	-5494.75312913	Eh
Kinetic Energy	2744.38152498	Eh
Virial Ratio	2.00218267
Dispersion correction	-0.016144151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.02064	-32.96590	0.05474
y	-6.54081	7.14656	0.60575
z	7.69194	-6.35960	1.33233
μ [Debye]			3.72271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2750.37160415	Eh
Final Single Point Energy	-2750.3877483
Nuclear Repulsion	2159.84944556	Eh
Dispersion correction	-0.016144151	Eh

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