butachlor_CONF424_gas

Title:	butachlor_CONF424_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368846
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_CONF424_gas
Cl	-3.077203	1.321620	2.048539
O	2.125101	0.373497	-0.127687
O	-0.131124	2.914752	1.471350
N	-0.062993	0.788315	0.673880
C	-0.704303	-0.280178	-0.014935
C	-1.184439	-1.373098	0.715783
C	-0.788602	-0.245438	-1.414388
C	-1.055570	-1.480481	2.212082
C	-0.264273	0.896406	-2.249391
C	1.344808	0.619705	0.996102
C	-1.779384	-2.422297	0.023636
C	-1.384577	-1.320984	-2.064060
C	3.505775	-1.017409	-1.478824
C	2.488313	-0.972670	-0.358753
C	-1.880397	-2.400706	-1.355110
C	-0.689311	1.967371	0.968193
C	4.793568	-0.259781	-1.178411
C	-0.063229	-2.563114	2.632804
C	-1.360793	1.657632	-2.992549
C	-2.181218	2.033898	0.677028
C	5.812013	-0.378963	-2.302565
H	-2.037631	-1.709074	2.631869
H	-0.768301	-0.524771	2.647145
H	0.437441	0.487631	-2.981393
H	0.319075	1.587998	-1.646535
H	1.447606	-0.193188	1.725776
H	1.679841	1.544732	1.460785
H	-2.169702	-3.267335	0.578427
H	-1.452618	-1.314262	-3.145530
H	3.051160	-0.630963	-2.396551
H	3.734405	-2.069799	-1.673950
H	1.615721	-1.582837	-0.620889
H	2.925634	-1.407692	0.552435
H	-2.342866	-3.227323	-1.878519
H	4.565303	0.791641	-0.997521
H	5.228450	-0.641726	-0.249472
H	-0.364070	-3.547020	2.272533
H	0.012227	-2.617180	3.718872
H	0.935005	-2.367683	2.238932
H	-0.927177	2.439774	-3.615651
H	-2.058559	2.139182	-2.306849
H	-1.943545	1.004012	-3.641800
H	-2.466542	3.079849	0.601850
H	-2.488884	1.501329	-0.217803
H	6.093294	-1.418428	-2.477897
H	6.723312	0.174338	-2.076687
H	5.414204	0.014231	-3.239189

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	1.786385
O2	C10	1.390100
O2	C14	1.413322
O3	C16	1.209244
N4	C10	1.454015
N4	C5	1.423876
N4	C16	1.367138
C5	C7	1.402420
C5	C6	1.399626
C6	C8	1.505672
C6	C11	1.390628
C7	C9	1.508628
C7	C12	1.390705
C8	H23	1.088662
C8	H22	1.092209
C8	C18	1.527692
C9	C19	1.527778
C9	H25	1.087212
C9	H24	1.093310
C10	H26	1.097172
C10	H27	1.088050
C11	H28	1.083619
C11	C15	1.382610
C12	H29	1.083629
C12	C15	1.383563
C13	C14	1.513866
C13	H31	1.094473
C13	H30	1.094641
C13	C17	1.524027
C14	H33	1.100344
C14	H32	1.096556
C15	H34	1.082188
C16	C20	1.521509
C17	C21	1.521564
C17	H35	1.091015
C17	H36	1.094501
C18	H39	1.090779
C18	H38	1.090028
C18	H37	1.090125
C19	H40	1.089966
C19	H41	1.090391
C19	H42	1.090113
C20	H43	1.086773
C20	H44	1.085823
C21	H46	1.089784
C21	H47	1.090925
C21	H45	1.091031

Total SCF energy

	Value	Units
Total Energy	-1328.97384545	Eh
Nuclear Repulsion	1980.12971202	Eh
Electronic Energy	-3309.10355747	Eh
One Electron Energy	-5751.11200478	Eh
Two Electron Energy	2442.00844731	Eh
Potential Energy	-2653.29496125	Eh
Kinetic Energy	1324.32111580	Eh
Virial Ratio	2.00351329
Dispersion correction	-0.027575805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.57119	-27.52263	0.04856
y	-13.34789	11.92871	-1.41917
z	-16.73222	15.87554	-0.85667
μ [Debye]			4.21533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97384545	Eh
Final Single Point Energy	-1329.00142125
Nuclear Repulsion	1980.12971202	Eh
Dispersion correction	-0.027575805	Eh

Report data

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