pretilachlor_CONF763_gas

Title:	pretilachlor_CONF763_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366490
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_CONF763_gas
Cl	0.046730	-1.683206	2.296995
O	2.598979	0.329760	-0.774926
O	0.398079	-2.525291	-1.006641
N	-0.233664	-0.363917	-0.777009
C	-1.259252	0.520923	-0.320294
C	-2.532909	0.434149	-0.901771
C	-0.978010	1.473148	0.664733
C	0.530549	0.053841	-1.949841
C	-2.880914	-0.557775	-1.984238
C	0.390559	1.663386	1.254868
C	2.024971	-0.219108	-1.923098
C	-3.529688	1.292550	-0.452412
C	-2.008604	2.306754	1.089459
C	-0.211689	-1.672107	-0.400092
C	-3.275312	2.218828	0.543499
C	-3.748384	-1.715034	-1.490762
C	1.077460	2.912238	0.707801
C	3.988069	0.146139	-0.697245
C	-0.968783	-2.036977	0.869989
C	4.474955	0.542153	0.682514
C	3.957630	-0.363005	1.791912
H	0.133199	-0.417522	-2.856011
H	0.365715	1.125948	-2.054452
H	-1.987036	-0.959905	-2.459970
H	-3.421841	-0.027052	-2.771624
H	0.295864	1.744616	2.340296
H	1.016706	0.798831	1.060115
H	2.226120	-1.292174	-1.990250
H	2.437653	0.242626	-2.834913
H	-4.517179	1.235184	-0.895510
H	-1.805402	3.036847	1.863978
H	-4.062674	2.876916	0.887164
H	-3.227250	-2.330684	-0.757975
H	-4.028551	-2.366189	-2.318592
H	-4.665337	-1.355899	-1.023450
H	0.500802	3.814974	0.913043
H	1.218702	2.843442	-0.369995
H	2.062669	3.034802	1.158084
H	4.250498	-0.905042	-0.891933
H	4.497817	0.747066	-1.465485
H	-1.156482	-3.107422	0.857462
H	-1.903858	-1.499739	1.001626
H	5.567925	0.519559	0.668001
H	4.194723	1.581234	0.875918
H	2.870165	-0.369407	1.838063
H	4.329168	-0.041376	2.764659
H	4.282311	-1.393486	1.640791

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	1.786831
O2	C18	1.403325
O2	C11	1.396080
O3	C14	1.211463
N4	C5	1.429462
N4	C14	1.361584
N4	C8	1.460848
C5	C7	1.398609
C5	C6	1.402800
C6	C12	1.390088
C6	C9	1.508892
C7	C13	1.391911
C7	C10	1.502475
C8	C11	1.519379
C8	H23	1.089737
C8	H22	1.095999
C9	C16	1.528159
C9	H24	1.089517
C9	H25	1.092815
C10	H26	1.092575
C10	C17	1.526678
C10	H27	1.085101
C11	H29	1.102230
C11	H28	1.093819
C12	H30	1.083866
C12	C15	1.383668
C13	H31	1.083608
C13	C15	1.382155
C14	C19	1.522967
C15	H32	1.082185
C16	H33	1.089763
C16	H35	1.090028
C16	H34	1.089862
C17	H38	1.090144
C17	H36	1.090684
C17	H37	1.089186
C18	H39	1.100797
C18	C20	1.515790
C18	H40	1.100522
C19	H42	1.086425
C19	H41	1.086849
C20	H43	1.093300
C20	H44	1.093446
C20	C21	1.522399
C21	H45	1.088463
C21	H46	1.089827
C21	H47	1.090938

Total SCF energy

	Value	Units
Total Energy	-1328.97069746	Eh
Nuclear Repulsion	2014.09891823	Eh
Electronic Energy	-3343.06961569	Eh
One Electron Energy	-5819.70757067	Eh
Two Electron Energy	2476.63795498	Eh
Potential Energy	-2653.27608485	Eh
Kinetic Energy	1324.30538739	Eh
Virial Ratio	2.00352284
Dispersion correction	-0.029113392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.13273	-9.71005	-0.57732
y	9.90375	-9.03968	0.86408
z	-8.15340	7.63768	-0.51573
μ [Debye]			2.94881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97069746	Eh
Final Single Point Energy	-1328.99981086
Nuclear Repulsion	2014.09891823	Eh
Dispersion correction	-0.029113392	Eh

Report data

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