pretilachlor_CONF1156_gas

Title:	pretilachlor_CONF1156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366661
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_CONF1156_gas
Cl	-2.635997	-2.539362	1.103244
O	2.922137	0.323511	-0.849550
O	0.533053	-2.813939	0.470229
N	0.088450	-0.698541	-0.181825
C	-0.750837	0.453752	-0.096942
C	-1.925342	0.495840	-0.863822
C	-0.382135	1.516569	0.734982
C	0.919264	-0.880241	-1.371459
C	-2.281535	-0.615079	-1.822224
C	0.889980	1.528130	1.541273
C	2.415393	-0.951157	-1.134005
C	-2.745270	1.612631	-0.747061
C	-1.236574	2.611697	0.821588
C	-0.097662	-1.789708	0.613524
C	-2.410817	2.659350	0.094286
C	-3.773927	-0.842389	-2.023566
C	0.744263	0.958740	2.950831
C	4.294639	0.319323	-0.555162
C	-1.168542	-1.704890	1.692446
C	4.770401	1.741542	-0.338669
C	4.603576	2.628113	-1.564441
H	0.619556	-1.802031	-1.876416
H	0.705774	-0.054079	-2.050099
H	-1.840594	-1.553127	-1.488039
H	-1.816574	-0.400575	-2.790642
H	1.678394	1.002208	1.007847
H	1.221814	2.566210	1.620980
H	2.642592	-1.663940	-0.333914
H	2.874161	-1.349863	-2.052043
H	-3.662069	1.668001	-1.318209
H	-0.965620	3.440955	1.464203
H	-3.064107	3.518466	0.173542
H	-4.262885	-0.011748	-2.532061
H	-4.276266	-1.000569	-1.069715
H	-3.935562	-1.729509	-2.635063
H	0.585726	-0.119110	2.943462
H	-0.089122	1.415209	3.486435
H	1.649862	1.139741	3.530149
H	4.495971	-0.287762	0.339894
H	4.863407	-0.138311	-1.380340
H	-1.461215	-0.698151	1.972646
H	-0.819332	-2.244909	2.569691
H	4.240152	2.174286	0.513967
H	5.824459	1.697296	-0.052258
H	3.556908	2.718793	-1.850247
H	5.147850	2.224059	-2.419977
H	4.985752	3.631518	-1.377417

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	1.787995
O2	C11	1.400886
O2	C18	1.403725
O3	C14	1.211356
N4	C14	1.363035
N4	C5	1.428071
N4	C8	1.462360
C5	C6	1.403331
C5	C7	1.399149
C6	C12	1.390373
C6	C9	1.509817
C7	C13	1.391715
C7	C10	1.506159
C8	C11	1.516514
C8	H23	1.090263
C8	H22	1.092933
C9	H25	1.095461
C9	C16	1.522972
C9	H24	1.089056
C10	C17	1.527184
C10	H27	1.092738
C10	H26	1.087536
C11	H28	1.095365
C11	H29	1.101012
C12	C15	1.383960
C12	H30	1.081571
C13	C15	1.382058
C13	H31	1.083531
C14	C19	1.522515
C15	H32	1.082197
C16	H34	1.089586
C16	H35	1.089512
C16	H33	1.089776
C17	H38	1.090174
C17	H36	1.089472
C17	H37	1.090764
C18	H39	1.100096
C18	H40	1.101746
C18	C20	1.515231
C19	H42	1.087716
C19	H41	1.085216
C20	H44	1.093173
C20	C21	1.521958
C20	H43	1.093352
C21	H45	1.088771
C21	H47	1.089889
C21	H46	1.091529

Total SCF energy

	Value	Units
Total Energy	-1328.97247701	Eh
Nuclear Repulsion	1972.54426692	Eh
Electronic Energy	-3301.51674393	Eh
One Electron Energy	-5736.31152240	Eh
Two Electron Energy	2434.79477847	Eh
Potential Energy	-2653.27035715	Eh
Kinetic Energy	1324.29788015	Eh
Virial Ratio	2.00352987
Dispersion correction	-0.026975834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.98613	-20.61734	0.36879
y	17.25721	-16.03805	1.21916
z	-6.74499	6.59149	-0.15350
μ [Debye]			3.26096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97247701	Eh
Final Single Point Energy	-1328.99945284
Nuclear Repulsion	1972.54426692	Eh
Dispersion correction	-0.026975834	Eh

Report data

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