pretilachlor_CONF732_gas

Title:	pretilachlor_CONF732_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366497
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_CONF732_gas
Cl	-0.633144	-2.455769	1.112381
O	2.307032	-0.289647	-1.505813
O	1.921512	-0.186164	1.960433
N	0.397778	0.610851	0.487977
C	-0.981292	0.908983	0.259095
C	-1.646824	0.334202	-0.832127
C	-1.630904	1.805995	1.117627
C	1.376900	1.470206	-0.171876
C	-0.932022	-0.568387	-1.801421
C	-0.932130	2.520668	2.246007
C	2.636430	0.799220	-0.697036
C	-2.988887	0.649549	-1.019104
C	-2.976199	2.081814	0.899219
C	0.788270	-0.169737	1.531370
C	-3.653312	1.505872	-0.159199
C	-1.771567	-1.713477	-2.353221
C	-0.596697	3.966757	1.882443
C	3.423608	-1.003841	-1.965842
C	-0.269761	-1.060749	2.167220
C	2.965802	-2.278581	-2.646554
C	2.269214	-3.253586	-1.707912
H	0.853391	1.943899	-1.002583
H	1.696219	2.273872	0.501815
H	-0.044347	-0.974933	-1.327712
H	-0.557418	0.039942	-2.631688
H	-1.582435	2.517467	3.124248
H	-0.017998	2.011134	2.549782
H	3.181163	1.569498	-1.267301
H	3.286082	0.494893	0.127968
H	-3.528288	0.212584	-1.848837
H	-3.493329	2.759340	1.568742
H	-4.700870	1.726623	-0.317727
H	-1.143979	-2.380237	-2.944544
H	-2.579081	-1.376416	-3.003666
H	-2.212048	-2.299625	-1.546911
H	0.062034	4.014878	1.015594
H	-0.097703	4.470034	2.710734
H	-1.496134	4.532537	1.639598
H	4.009778	-0.392091	-2.668141
H	4.093200	-1.253427	-1.128873
H	-1.209014	-0.549380	2.364422
H	0.136793	-1.449832	3.096604
H	2.310147	-2.024380	-3.483695
H	3.847844	-2.753717	-3.084059
H	1.369817	-2.824451	-1.269359
H	2.923695	-3.544510	-0.884560
H	1.979722	-4.163375	-2.234425

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	1.786285
O2	C11	1.395799
O2	C18	1.403012
O3	C14	1.211859
N4	C14	1.360320
N4	C8	1.460335
N4	C5	1.429372
C5	C7	1.401322
C5	C6	1.401453
C6	C12	1.391236
C6	C9	1.505038
C7	C13	1.390538
C7	C10	1.507410
C8	C11	1.520668
C8	H22	1.090193
C8	H23	1.096222
C9	H24	1.085194
C9	C16	1.523335
C9	H25	1.095324
C10	C17	1.528354
C10	H26	1.092801
C10	H27	1.089744
C11	H28	1.102390
C11	H29	1.093295
C12	C15	1.383541
C12	H30	1.081827
C13	H31	1.083848
C13	C15	1.382187
C14	C19	1.522379
C15	H32	1.082238
C16	H33	1.089999
C16	H34	1.090306
C16	H35	1.089830
C17	H37	1.090114
C17	H38	1.089985
C17	H36	1.089802
C18	H40	1.100529
C18	C20	1.515888
C18	H39	1.100480
C19	H41	1.087466
C19	H42	1.086474
C20	H44	1.093235
C20	H43	1.093301
C20	C21	1.522143
C21	H46	1.091279
C21	H45	1.088761
C21	H47	1.090292

Total SCF energy

	Value	Units
Total Energy	-1328.97021188	Eh
Nuclear Repulsion	2013.38198102	Eh
Electronic Energy	-3342.35219290	Eh
One Electron Energy	-5818.34395307	Eh
Two Electron Energy	2475.99176017	Eh
Potential Energy	-2653.27449400	Eh
Kinetic Energy	1324.30428212	Eh
Virial Ratio	2.00352331
Dispersion correction	-0.028581049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.64989	-8.09345	-0.44356
y	6.56569	-5.61656	0.94913
z	-12.87143	12.55114	-0.32028
μ [Debye]			2.78461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97021188	Eh
Final Single Point Energy	-1328.99879293
Nuclear Repulsion	2013.38198102	Eh
Dispersion correction	-0.028581049	Eh

Report data

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