pretilachlor_CONF914_gas

Title:	pretilachlor_CONF914_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366461
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF914_gas
Cl	-1.311185	-1.565371	2.899824
O	3.325162	0.362750	-0.884024
O	0.526648	-2.430430	0.294909
N	-0.249351	-0.371310	-0.210942
C	-1.324615	0.565434	-0.232798
C	-2.218065	0.528189	-1.313397
C	-1.470989	1.502694	0.794784
C	0.953327	-0.092497	-0.988398
C	-2.076971	-0.455773	-2.446673
C	-0.487564	1.658979	1.923846
C	2.154619	0.286439	-0.119508
C	-3.287352	1.413803	-1.324880
C	-2.568641	2.359650	0.751633
C	-0.348939	-1.597270	0.375988
C	-3.473735	2.315854	-0.290733
C	-2.902276	-1.725838	-2.250307
C	0.270132	2.982854	1.839364
C	4.000170	-0.863794	-1.036265
C	-1.612507	-1.894658	1.169690
C	5.267469	-0.637984	-1.835864
C	6.241982	0.325546	-1.172138
H	1.197935	-0.969403	-1.591421
H	0.727473	0.723695	-1.674579
H	-1.033543	-0.726986	-2.606543
H	-2.402334	0.033703	-3.367267
H	-1.024713	1.608375	2.873257
H	0.217824	0.830794	1.942701
H	1.993159	1.272625	0.321076
H	2.259565	-0.428666	0.705482
H	-3.983845	1.392934	-2.154790
H	-2.709438	3.074916	1.553245
H	-4.319343	2.990799	-0.304266
H	-2.568398	-2.299118	-1.385477
H	-2.817714	-2.377644	-3.119899
H	-3.957855	-1.494088	-2.105905
H	0.991178	3.067334	2.652400
H	-0.402662	3.838141	1.904055
H	0.814313	3.072248	0.898668
H	4.250467	-1.284711	-0.051212
H	3.371605	-1.609491	-1.541295
H	-1.828652	-2.956107	1.074533
H	-2.481970	-1.314923	0.872902
H	5.745402	-1.611236	-1.976148
H	5.006554	-0.279072	-2.834808
H	7.155963	0.422940	-1.758402
H	6.526222	-0.023558	-0.177560
H	5.808919	1.318548	-1.062788

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	C19	1.786782
O2	C11	1.400171
O2	C18	1.408270
O3	C14	1.211355
N4	C14	1.362858
N4	C8	1.458975
N4	C5	1.426240
C5	C6	1.402617
C5	C7	1.398501
C6	C12	1.388459
C6	C9	1.507449
C7	C13	1.393225
C7	C10	1.505434
C8	H22	1.091986
C8	C11	1.530250
C8	H23	1.089965
C9	H25	1.092218
C9	H24	1.089888
C9	C16	1.527335
C10	H26	1.092003
C10	C17	1.527706
C10	H27	1.088034
C11	H28	1.092129
C11	H29	1.096812
C12	C15	1.384881
C12	H30	1.083646
C13	H31	1.083518
C13	C15	1.381173
C14	C19	1.521515
C15	H32	1.082029
C16	H35	1.090324
C16	H34	1.090042
C16	H33	1.089980
C17	H38	1.090428
C17	H36	1.089987
C17	H37	1.090116
C18	H39	1.100068
C18	H40	1.098277
C18	C20	1.515386
C19	H41	1.087404
C19	H42	1.086343
C20	H44	1.093062
C20	H43	1.093306
C20	C21	1.522694
C21	H46	1.091719
C21	H47	1.088831
C21	H45	1.090207

Total SCF energy

	Value	Units
Total Energy	-1328.97131690	Eh
Nuclear Repulsion	1939.57939647	Eh
Electronic Energy	-3268.55071336	Eh
One Electron Energy	-5670.11694219	Eh
Two Electron Energy	2401.56622883	Eh
Potential Energy	-2653.26795856	Eh
Kinetic Energy	1324.29664166	Eh
Virial Ratio	2.00352993
Dispersion correction	-0.026310068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79739	-18.77608	-0.97869
y	8.49486	-7.78561	0.70926
z	-16.27490	15.60993	-0.66498
μ [Debye]			3.50646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9713169	Eh
Final Single Point Energy	-1328.99762696
Nuclear Repulsion	1939.57939647	Eh
Dispersion correction	-0.026310068	Eh

Report data

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