pretilachlor_CONF637_gas

Title:	pretilachlor_CONF637_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366517
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_CONF637_gas
Cl	-0.494641	-2.636929	1.446835
O	2.030292	-0.035074	-1.943969
O	1.743691	-0.313126	2.046386
N	0.394126	0.602354	0.482767
C	-0.932048	0.984949	0.108471
C	-1.641532	0.256027	-0.851695
C	-1.498332	2.110144	0.727149
C	1.521254	1.351604	-0.070616
C	-1.074276	-0.929416	-1.583326
C	-0.782973	2.906789	1.788701
C	2.574590	0.523594	-0.782607
C	-2.942812	0.655494	-1.150050
C	-2.791489	2.482445	0.384180
C	0.639909	-0.194407	1.559837
C	-3.517855	1.754213	-0.542210
C	-0.930744	-0.667105	-3.080216
C	-1.130545	2.453737	3.205701
C	2.945705	-0.740748	-2.742271
C	-0.527874	-0.985739	2.131150
C	3.457124	-2.040665	-2.134520
C	2.348518	-2.990573	-1.706070
H	1.110943	2.084024	-0.765639
H	2.026913	1.903164	0.727007
H	-1.730477	-1.788284	-1.421656
H	-0.106115	-1.203893	-1.177664
H	0.298049	2.874155	1.655427
H	-1.063432	3.957109	1.677899
H	3.404643	1.204295	-1.030481
H	2.978032	-0.234954	-0.106054
H	-3.511657	0.087270	-1.876123
H	-3.234855	3.351115	0.856845
H	-4.529370	2.047003	-0.791679
H	-1.891676	-0.465422	-3.555264
H	-0.495024	-1.535070	-3.576831
H	-0.278829	0.184876	-3.263323
H	-0.808976	1.429483	3.395531
H	-2.205624	2.500174	3.382993
H	-0.640560	3.086564	3.945831
H	2.412893	-0.962571	-3.670663
H	3.799642	-0.098563	-3.007171
H	-1.508197	-0.565489	1.926018
H	-0.384870	-1.077612	3.205226
H	4.085037	-2.518731	-2.892287
H	4.121096	-1.839228	-1.289266
H	1.649594	-3.180271	-2.523484
H	1.774713	-2.597005	-0.867304
H	2.756916	-3.951585	-1.393860

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	1.787686
O2	C11	1.398975
O2	C18	1.404722
O3	C14	1.212089
N4	C14	1.362100
N4	C8	1.462199
N4	C5	1.430110
C5	C7	1.403390
C5	C6	1.398790
C6	C12	1.393528
C6	C9	1.504107
C7	C13	1.388701
C7	C10	1.507738
C8	H22	1.089886
C8	H23	1.093669
C8	C11	1.517250
C9	H24	1.092882
C9	C16	1.526463
C9	H25	1.085005
C10	H27	1.092752
C10	C17	1.527728
C10	H26	1.089695
C11	H29	1.093565
C11	H28	1.101718
C12	H30	1.083349
C12	C15	1.381060
C13	H31	1.083777
C13	C15	1.384243
C14	C19	1.521947
C15	H32	1.082185
C16	H34	1.090799
C16	H33	1.090751
C16	H35	1.088298
C17	H36	1.090201
C17	H37	1.090589
C17	H38	1.090114
C18	C20	1.523383
C18	H39	1.093163
C18	H40	1.100810
C19	H42	1.087442
C19	H41	1.086150
C20	C21	1.521480
C20	H43	1.094090
C20	H44	1.093568
C21	H46	1.089806
C21	H47	1.089866
C21	H45	1.092083

Total SCF energy

	Value	Units
Total Energy	-1328.97067842	Eh
Nuclear Repulsion	2014.01645462	Eh
Electronic Energy	-3342.98713304	Eh
One Electron Energy	-5819.46931960	Eh
Two Electron Energy	2476.48218656	Eh
Potential Energy	-2653.26509074	Eh
Kinetic Energy	1324.29441232	Eh
Virial Ratio	2.00353114
Dispersion correction	-0.029609083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.88351	-8.34602	-0.46252
y	6.40727	-5.45950	0.94777
z	-12.88294	12.41345	-0.46949
μ [Debye]			2.93421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97067842	Eh
Final Single Point Energy	-1329.0002875
Nuclear Repulsion	2014.01645462	Eh
Dispersion correction	-0.029609083	Eh

Report data

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