butachlor_CONF345_gas

Title:	butachlor_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368868
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_CONF345_gas
Cl	-1.207614	2.982582	0.557152
O	2.314459	-0.750716	0.095643
O	0.674798	1.216402	2.413017
N	0.088421	-0.366696	0.900175
C	-0.917040	-0.982757	0.093541
C	-1.737983	-1.949703	0.680669
C	-1.035922	-0.641953	-1.261870
C	-1.629376	-2.340455	2.132250
C	-0.095562	0.353149	-1.893072
C	1.357798	-1.069750	1.045487
C	-2.715410	-2.557545	-0.101602
C	-2.032061	-1.267498	-2.002364
C	4.228081	0.482011	-0.606626
C	3.010913	0.464971	0.298267
C	-2.867109	-2.214205	-1.430520
C	-0.137281	0.760484	1.641893
C	3.923601	0.495575	-2.103218
C	-2.648671	-1.626833	3.017866
C	-0.466029	0.815527	-3.292582
C	-1.476701	1.462706	1.455860
C	3.285142	1.791148	-2.586163
H	-0.627283	-2.155163	2.519220
H	-1.786806	-3.418487	2.211984
H	0.902098	-0.089796	-1.913876
H	-0.008817	1.229418	-1.248368
H	1.151661	-2.133080	0.921687
H	1.726521	-0.894275	2.061176
H	-3.358168	-3.308907	0.341783
H	-2.160324	-1.020341	-3.047048
H	4.852758	-0.382191	-0.365615
H	4.818630	1.367402	-0.350619
H	3.327242	0.549405	1.345061
H	2.363472	1.326637	0.097452
H	-3.631525	-2.690411	-2.030483
H	4.857992	0.338259	-2.647763
H	3.286228	-0.354626	-2.356838
H	-2.583185	-1.980842	4.046633
H	-3.666796	-1.798603	2.668214
H	-2.486177	-0.549376	3.035375
H	-0.445357	0.001412	-4.017963
H	0.249005	1.563854	-3.632742
H	-1.456259	1.271645	-3.321939
H	-2.225595	0.889290	0.917872
H	-1.860400	1.732793	2.437643
H	3.082258	1.755544	-3.657069
H	3.940184	2.645305	-2.405330
H	2.338236	1.997171	-2.085486

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	1.786087
O2	C10	1.385347
O2	C14	1.415627
O3	C16	1.209118
N4	C16	1.368072
N4	C10	1.458327
N4	C5	1.428685
C5	C7	1.402647
C5	C6	1.397731
C6	C8	1.507173
C6	C11	1.391684
C7	C12	1.389939
C7	C9	1.507621
C8	H22	1.090078
C8	H23	1.092380
C8	C18	1.527264
C9	H24	1.091769
C9	H25	1.091336
C9	C19	1.519759
C10	H27	1.094702
C10	H26	1.090179
C11	C15	1.380912
C11	H28	1.083639
C12	H29	1.081158
C12	C15	1.385844
C13	H31	1.094625
C13	C17	1.527311
C13	H30	1.093230
C13	C14	1.516779
C14	H33	1.096346
C14	H32	1.096800
C15	H34	1.082155
C16	C20	1.523736
C17	C21	1.522949
C17	H36	1.092433
C17	H35	1.092870
C18	H37	1.089941
C18	H38	1.090110
C18	H39	1.089782
C19	H40	1.090591
C19	H42	1.090624
C19	H41	1.089484
C20	H44	1.088150
C20	H43	1.085854
C21	H47	1.090758
C21	H46	1.091497
C21	H45	1.090536

Total SCF energy

	Value	Units
Total Energy	-1328.97571152	Eh
Nuclear Repulsion	1993.10005453	Eh
Electronic Energy	-3322.07576605	Eh
One Electron Energy	-5777.17706833	Eh
Two Electron Energy	2455.10130228	Eh
Potential Energy	-2653.27446879	Eh
Kinetic Energy	1324.29875727	Eh
Virial Ratio	2.00353165
Dispersion correction	-0.028408290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.09327	-12.74432	-0.65104
y	-8.40942	7.33872	-1.07071
z	-10.75244	10.48032	-0.27211
μ [Debye]			3.25937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97571152	Eh
Final Single Point Energy	-1329.00411981
Nuclear Repulsion	1993.10005453	Eh
Dispersion correction	-0.028408290	Eh

Report data

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