pretilachlor_CONF527_gas

Title:	pretilachlor_CONF527_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366537
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_CONF527_gas
Cl	-2.072761	-1.228966	2.881860
O	2.234901	-0.337517	-1.642665
O	1.040654	-2.044014	1.813291
N	0.283625	-0.287222	0.613705
C	-0.812751	0.498240	0.147134
C	-1.427816	0.196340	-1.071787
C	-1.241423	1.577602	0.937080
C	1.623133	0.290964	0.576818
C	-1.003568	-0.955676	-1.945848
C	-0.568149	1.898675	2.248958
C	2.622016	-0.438847	-0.299642
C	-2.497589	0.988129	-1.482449
C	-2.296640	2.352443	0.475219
C	0.115485	-1.445154	1.308370
C	-2.925079	2.058868	-0.723375
C	-0.605157	-0.516290	-3.351833
C	-1.451956	2.593801	3.275580
C	2.947333	-1.179091	-2.514288
C	-1.302540	-1.975396	1.452011
C	4.403617	-0.782292	-2.718032
C	4.574264	0.648519	-3.206461
H	1.524694	1.316823	0.221408
H	2.033032	0.333251	1.589029
H	-1.829179	-1.671760	-2.012871
H	-0.168108	-1.487113	-1.496170
H	-0.187933	0.980828	2.697049
H	0.313009	2.520392	2.056732
H	3.601231	0.030876	-0.125082
H	2.712547	-1.485597	0.011862
H	-3.000571	0.758447	-2.413896
H	-2.647994	3.189818	1.062378
H	-3.754814	2.666041	-1.060933
H	-0.266305	-1.371236	-3.937755
H	0.204556	0.209752	-3.308634
H	-1.436059	-0.061359	-3.891144
H	-2.362233	2.022869	3.458276
H	-1.738523	3.601105	2.973532
H	-0.920195	2.685018	4.222200
H	2.895379	-2.222113	-2.168131
H	2.421361	-1.130472	-3.471327
H	-1.247599	-3.045682	1.632516
H	-1.942555	-1.778868	0.596442
H	4.973871	-0.934411	-1.797183
H	4.832112	-1.478106	-3.445010
H	5.625424	0.886461	-3.368145
H	4.178565	1.368428	-2.490603
H	4.051321	0.808791	-4.150766

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	1.787419
O2	C11	1.401370
O2	C18	1.405536
O3	C14	1.212236
N4	C8	1.459432
N4	C14	1.360749
N4	C5	1.427123
C5	C6	1.398291
C5	C7	1.404563
C6	C9	1.507020
C6	C12	1.392834
C7	C13	1.388228
C7	C10	1.509109
C8	H22	1.090134
C8	H23	1.092875
C8	C11	1.516105
C9	C16	1.525970
C9	H24	1.094944
C9	H25	1.087487
C10	H26	1.089859
C10	C17	1.522586
C10	H27	1.095410
C11	H29	1.095863
C11	H28	1.099988
C12	H30	1.083207
C12	C15	1.380371
C13	H31	1.081389
C13	C15	1.384828
C14	C19	1.520718
C15	H32	1.082157
C16	H33	1.090439
C16	H35	1.090054
C16	H34	1.088411
C17	H38	1.089578
C17	H37	1.089961
C17	H36	1.089929
C18	C20	1.523064
C18	H40	1.093130
C18	H39	1.100190
C19	H41	1.086790
C19	H42	1.086389
C20	H43	1.093752
C20	H44	1.093738
C20	C21	1.521481
C21	H46	1.089633
C21	H45	1.089814
C21	H47	1.091269

Total SCF energy

	Value	Units
Total Energy	-1328.97223211	Eh
Nuclear Repulsion	1977.34164186	Eh
Electronic Energy	-3306.31387397	Eh
One Electron Energy	-5746.01347349	Eh
Two Electron Energy	2439.69959952	Eh
Potential Energy	-2653.27207358	Eh
Kinetic Energy	1324.29984147	Eh
Virial Ratio	2.00352820
Dispersion correction	-0.027368701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.38976	-19.31009	0.07967
y	8.58624	-8.08333	0.50292
z	-22.21171	21.17030	-1.04140
μ [Debye]			2.94650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97223211	Eh
Final Single Point Energy	-1328.99960081
Nuclear Repulsion	1977.34164186	Eh
Dispersion correction	-0.027368701	Eh

Report data

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