butachlor_CONF324_gas

Title:	butachlor_CONF324_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368874
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_CONF324_gas
Cl	-1.666985	2.797583	0.504277
O	2.164202	-0.400037	-0.194038
O	0.546396	1.345655	2.390478
N	0.034619	-0.263966	0.876474
C	-0.942413	-0.963083	0.105198
C	-1.617261	-2.032009	0.709440
C	-1.171013	-0.615383	-1.232718
C	-1.392926	-2.435510	2.144802
C	-0.407722	0.490323	-1.917858
C	1.386775	-0.806314	0.879227
C	-2.550333	-2.739025	-0.039260
C	-2.116637	-1.350934	-1.941943
C	3.613575	1.148841	-1.279573
C	2.687224	0.910359	-0.105506
C	-2.802202	-2.399500	-1.355549
C	-0.260898	0.815422	1.662533
C	4.833284	0.235986	-1.311264
C	-2.453753	-1.882001	3.094093
C	-1.216212	1.297881	-2.924875
C	-1.677526	1.367654	1.575588
C	5.771027	0.559930	-2.465538
H	-0.406372	-2.130436	2.494285
H	-1.406552	-3.526387	2.200885
H	0.462748	0.050984	-2.412652
H	-0.005044	1.175001	-1.175736
H	1.303805	-1.890656	0.800156
H	1.850949	-0.553109	1.837089
H	-3.078813	-3.568383	0.416048
H	-2.318046	-1.105092	-2.975835
H	3.939542	2.192655	-1.231993
H	3.049127	1.050698	-2.212592
H	3.230131	1.039878	0.841071
H	1.886132	1.658761	-0.113165
H	-3.528282	-2.958502	-1.931179
H	5.374809	0.327339	-0.364586
H	4.511899	-0.804986	-1.378629
H	-3.456551	-2.176002	2.783754
H	-2.430823	-0.793253	3.138448
H	-2.296031	-2.250496	4.107670
H	-1.518708	0.712067	-3.793019
H	-0.618482	2.129466	-3.297908
H	-2.113766	1.714500	-2.468106
H	-2.415723	0.673428	1.185438
H	-1.975433	1.705291	2.565577
H	5.266898	0.456327	-3.427907
H	6.635701	-0.103858	-2.475932
H	6.144041	1.583570	-2.401313

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	1.786761
O2	C10	1.386128
O2	C14	1.413693
O3	C16	1.209452
N4	C10	1.456872
N4	C16	1.367588
N4	C5	1.427663
C5	C7	1.401133
C5	C6	1.401118
C6	C8	1.507781
C6	C11	1.389621
C7	C9	1.508183
C7	C12	1.392207
C8	H23	1.092403
C8	C18	1.527377
C8	H22	1.090182
C9	H25	1.087050
C9	H24	1.093416
C9	C19	1.523118
C10	H26	1.090382
C10	H27	1.094107
C11	C15	1.382509
C11	H28	1.083712
C12	H29	1.081636
C12	C15	1.383238
C13	H30	1.094562
C13	H31	1.094878
C13	C14	1.514409
C13	C17	1.523811
C14	H33	1.096318
C14	H32	1.098877
C15	H34	1.082139
C16	C20	1.522943
C17	H35	1.094438
C17	H36	1.091535
C17	C21	1.522055
C18	H39	1.089956
C18	H37	1.090115
C18	H38	1.089892
C19	H41	1.089940
C19	H42	1.089868
C19	H40	1.090117
C20	H44	1.087578
C20	H43	1.085864
C21	H45	1.091345
C21	H47	1.091377
C21	H46	1.090130

Total SCF energy

	Value	Units
Total Energy	-1328.97707449	Eh
Nuclear Repulsion	1967.48068306	Eh
Electronic Energy	-3296.45775755	Eh
One Electron Energy	-5725.96563426	Eh
Two Electron Energy	2429.50787672	Eh
Potential Energy	-2653.27904036	Eh
Kinetic Energy	1324.30196587	Eh
Virial Ratio	2.00353024
Dispersion correction	-0.027097614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.58052	-18.17288	-0.59236
y	-9.12004	8.04348	-1.07656
z	-9.58068	9.35747	-0.22322
μ [Debye]			3.17439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97707449	Eh
Final Single Point Energy	-1329.0041721
Nuclear Repulsion	1967.48068306	Eh
Dispersion correction	-0.027097614	Eh

Report data

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