pretilachlor_CONF1489_gas

Title:	pretilachlor_CONF1489_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366644
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_CONF1489_gas
Cl	-0.237393	-2.021884	2.568655
O	2.520122	0.000046	-0.785142
O	0.434030	-2.659975	-0.445498
N	-0.362175	-0.564934	-0.790662
C	-1.275584	0.481297	-0.468472
C	-2.468123	0.571340	-1.201618
C	-0.969748	1.411589	0.533255
C	0.480978	-0.368837	-1.961307
C	-2.878737	-0.462435	-2.218326
C	0.277034	1.327164	1.376620
C	1.663335	0.551302	-1.737210
C	-3.340068	1.618526	-0.932946
C	-1.885314	2.431431	0.783792
C	-0.294999	-1.754110	-0.120052
C	-3.053725	2.544929	0.054766
C	-3.798472	-1.524600	-1.619186
C	1.086231	2.620809	1.401361
C	3.696656	0.737852	-0.589851
C	-1.216394	-1.920428	1.082311
C	4.491000	0.128907	0.547136
C	5.802566	0.867791	0.771447
H	0.832439	-1.343488	-2.295905
H	-0.122956	0.062735	-2.763642
H	-2.016060	-0.955343	-2.664424
H	-3.400075	0.037532	-3.037596
H	-0.012511	1.065917	2.398112
H	0.917562	0.516798	1.037931
H	2.169703	0.679205	-2.707099
H	1.315667	1.551044	-1.434132
H	-4.260582	1.699452	-1.499267
H	-1.675713	3.149521	1.566726
H	-3.745615	3.351155	0.260607
H	-4.686805	-1.075851	-1.174700
H	-3.294751	-2.096248	-0.839774
H	-4.124220	-2.230757	-2.382863
H	1.372844	2.931451	0.396365
H	1.999905	2.482809	1.979984
H	0.538944	3.448086	1.853172
H	4.303484	0.745683	-1.509292
H	3.466924	1.789906	-0.359394
H	-1.739891	-2.869022	0.975203
H	-1.944265	-1.125941	1.217544
H	3.887237	0.150007	1.457938
H	4.684044	-0.923318	0.327488
H	6.369703	0.424430	1.589029
H	5.635531	1.916893	1.021891
H	6.435352	0.839383	-0.117162

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	1.782682
O2	C18	1.402401
O2	C11	1.394418
O3	C14	1.207472
N4	C14	1.366883
N4	C5	1.425735
N4	C8	1.455943
C5	C7	1.400870
C5	C6	1.402769
C6	C9	1.506980
C6	C12	1.388910
C7	C13	1.393236
C7	C10	1.507600
C8	C11	1.514874
C8	H22	1.088772
C8	H23	1.093038
C9	H25	1.092229
C9	C16	1.527441
C9	H24	1.089116
C10	H26	1.093404
C10	C17	1.526083
C10	H27	1.087051
C11	H28	1.101568
C11	H29	1.101006
C12	H30	1.083796
C12	C15	1.384121
C13	H31	1.082853
C13	C15	1.381863
C14	C19	1.523912
C15	H32	1.082166
C16	H34	1.089954
C16	H33	1.089990
C16	H35	1.089941
C17	H37	1.090252
C17	H38	1.089974
C17	H36	1.090258
C18	H40	1.101229
C18	H39	1.101668
C18	C20	1.514773
C19	H42	1.085953
C19	H41	1.088739
C20	H44	1.092103
C20	H43	1.092948
C20	C21	1.521996
C21	H46	1.091438
C21	H47	1.091261
C21	H45	1.089336

Total SCF energy

	Value	Units
Total Energy	-1328.97063851	Eh
Nuclear Repulsion	1979.18131655	Eh
Electronic Energy	-3308.15195506	Eh
One Electron Energy	-5749.59266759	Eh
Two Electron Energy	2441.44071253	Eh
Potential Energy	-2653.27406673	Eh
Kinetic Energy	1324.30342822	Eh
Virial Ratio	2.00352428
Dispersion correction	-0.027557184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.28012	-13.00808	-0.72795
y	15.75970	-14.23252	1.52718
z	-9.90113	9.20596	-0.69517
μ [Debye]			4.64909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97063851	Eh
Final Single Point Energy	-1328.99819569
Nuclear Repulsion	1979.18131655	Eh
Dispersion correction	-0.027557184	Eh

Report data

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