butachlor_CONF936_gas

Title:	butachlor_CONF936_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368785
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
butachlor_CONF936_gas
Cl	-3.042345	0.807660	1.963431
O	2.137200	0.939550	-0.179372
O	-0.446151	3.048545	1.473633
N	-0.000655	0.965405	0.683579
C	-0.424721	-0.193395	-0.033204
C	-0.659422	-1.381468	0.667534
C	-0.545349	-0.134212	-1.428706
C	-0.493002	-1.506854	2.159091
C	-0.277477	1.115143	-2.232623
C	1.403601	1.040926	1.001696
C	-1.039775	-2.509727	-0.051448
C	-0.922428	-1.289027	-2.105497
C	3.976202	-0.016055	-1.361758
C	3.442005	0.441858	-0.019268
C	-1.170956	-2.468287	-1.426515
C	-0.827575	2.014716	0.976171
C	3.129288	-1.080968	-2.055822
C	0.698728	-2.383185	2.542689
C	-1.480513	1.593430	-3.043668
C	-2.306169	1.811938	0.683046
C	2.858211	-2.319467	-1.213976
H	-1.405104	-1.940946	2.575244
H	-0.399043	-0.527007	2.624758
H	0.549678	0.907536	-2.916729
H	0.078661	1.923356	-1.598168
H	1.663914	0.213779	1.677314
H	1.587148	1.980683	1.527314
H	-1.239507	-3.432604	0.480133
H	-1.013194	-1.265117	-3.184822
H	4.986494	-0.401771	-1.192313
H	4.087438	0.848443	-2.021524
H	3.445026	-0.400328	0.689011
H	4.106918	1.206978	0.404998
H	-1.465907	-3.355755	-1.971064
H	2.176945	-0.648755	-2.366365
H	3.642615	-1.373386	-2.975563
H	0.797888	-2.449205	3.626283
H	1.634631	-1.986609	2.146436
H	0.592683	-3.397601	2.157765
H	-2.328590	1.845146	-2.406003
H	-1.822750	0.840505	-3.753284
H	-1.224737	2.487118	-3.612721
H	-2.791003	2.784101	0.704045
H	-2.504860	1.321542	-0.265682
H	2.350878	-3.083775	-1.802288
H	2.208901	-2.099388	-0.365493
H	3.781523	-2.758062	-0.829023

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	C20	1.786033
O2	C14	1.405648
O2	C10	1.394047
O3	C16	1.209031
N4	C10	1.441817
N4	C16	1.367648
N4	C5	1.427034
C5	C7	1.401956
C5	C6	1.399155
C6	C8	1.506041
C6	C11	1.390889
C7	C9	1.509611
C7	C12	1.390623
C8	H23	1.088933
C8	H22	1.092497
C8	C18	1.528177
C9	C19	1.527694
C9	H25	1.087463
C9	H24	1.093292
C10	H26	1.099270
C10	H27	1.092294
C11	C15	1.381932
C11	H28	1.083593
C12	H29	1.083399
C12	C15	1.383270
C13	H30	1.094613
C13	C14	1.515695
C13	H31	1.093170
C13	C17	1.527425
C14	H33	1.098872
C14	H32	1.100430
C15	H34	1.082187
C16	C20	1.520948
C17	C21	1.521863
C17	H36	1.093131
C17	H35	1.090964
C18	H37	1.090123
C18	H39	1.090161
C18	H38	1.090964
C19	H42	1.089918
C19	H40	1.090510
C19	H41	1.089760
C20	H44	1.086302
C20	H43	1.086557
C21	H47	1.092273
C21	H45	1.089800
C21	H46	1.090854

Total SCF energy

	Value	Units
Total Energy	-1328.97266215	Eh
Nuclear Repulsion	2034.51988586	Eh
Electronic Energy	-3363.49254801	Eh
One Electron Energy	-5860.02998006	Eh
Two Electron Energy	2496.53743204	Eh
Potential Energy	-2653.28545300	Eh
Kinetic Energy	1324.31279085	Eh
Virial Ratio	2.00351871
Dispersion correction	-0.030421549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.88813	-23.38671	0.50143
y	-13.42449	12.30692	-1.11756
z	-14.75650	13.99253	-0.76397
μ [Debye]			3.66938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97266215	Eh
Final Single Point Energy	-1329.0030837
Nuclear Repulsion	2034.51988586	Eh
Dispersion correction	-0.030421549	Eh

Report data

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