butachlor_CONF436_gas

Title:	butachlor_CONF436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368842
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_CONF436_gas
Cl	-3.509526	1.567004	0.882313
O	2.127337	0.887219	0.263821
O	-0.555352	2.654424	2.213448
N	-0.208709	1.102249	0.589649
C	-0.570900	-0.134189	-0.016952
C	-0.190140	-1.338708	0.592419
C	-1.235969	-0.121818	-1.248914
C	0.552872	-1.409774	1.903469
C	-1.603738	1.147284	-1.971328
C	1.025012	1.724747	0.131388
C	-0.508018	-2.530660	-0.049870
C	-1.539208	-1.338500	-1.850191
C	3.714465	-0.679712	-0.569783
C	2.536353	0.209430	-0.907265
C	-1.178725	-2.535708	-1.259858
C	-0.909673	1.660604	1.622435
C	4.203409	-1.467770	-1.779052
C	-0.258397	-2.051650	3.027509
C	-0.788134	1.347685	-3.247749
C	-2.227884	0.991785	1.986119
C	5.394212	-2.357193	-1.452473
H	0.900162	-0.427111	2.213254
H	1.459517	-2.000232	1.746039
H	-1.491338	2.012402	-1.320026
H	-2.665452	1.108934	-2.225528
H	1.182755	2.611128	0.742377
H	0.897317	2.040577	-0.911833
H	-0.214794	-3.470118	0.403798
H	-2.067597	-1.343627	-2.796264
H	3.422851	-1.372897	0.224883
H	4.528446	-0.069825	-0.167605
H	2.826579	0.933876	-1.682673
H	1.724722	-0.398642	-1.325714
H	-1.417874	-3.473627	-1.743806
H	3.385657	-2.080157	-2.170462
H	4.474947	-0.776858	-2.582939
H	-0.587754	-3.058284	2.769042
H	-1.149274	-1.472534	3.271233
H	0.339178	-2.123598	3.936187
H	-0.940013	0.532400	-3.955293
H	0.281336	1.398201	-3.038822
H	-1.073085	2.274462	-3.745867
H	-2.212717	-0.092045	1.920576
H	-2.496602	1.297683	2.993696
H	5.145046	-3.083048	-0.676918
H	6.239423	-1.769560	-1.091113
H	5.729831	-2.913256	-2.327776

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	1.786581
O2	C10	1.390724
O2	C14	1.413554
O3	C16	1.209346
N4	C10	1.455876
N4	C16	1.367391
N4	C5	1.424053
C5	C7	1.400071
C5	C6	1.402561
C6	C8	1.508632
C6	C11	1.390802
C7	C12	1.390612
C7	C9	1.505907
C8	H23	1.093357
C8	H22	1.087292
C8	C18	1.527622
C9	H24	1.088695
C9	H25	1.092394
C9	C19	1.527947
C10	H26	1.088054
C10	H27	1.097435
C11	H28	1.083686
C11	C15	1.383454
C12	H29	1.083640
C12	C15	1.382660
C13	H31	1.093743
C13	C14	1.514072
C13	H30	1.094092
C13	C17	1.523953
C14	H33	1.097085
C14	H32	1.100141
C15	H34	1.082169
C16	C20	1.522257
C17	H36	1.094224
C17	C21	1.521755
C17	H35	1.094047
C18	H38	1.090155
C18	H37	1.090226
C18	H39	1.089939
C19	H42	1.090062
C19	H40	1.090126
C19	H41	1.090857
C20	H43	1.085916
C20	H44	1.086736
C21	H45	1.091070
C21	H46	1.090997
C21	H47	1.089955

Total SCF energy

	Value	Units
Total Energy	-1328.97330231	Eh
Nuclear Repulsion	1987.13248619	Eh
Electronic Energy	-3316.10578850	Eh
One Electron Energy	-5765.03402539	Eh
Two Electron Energy	2448.92823689	Eh
Potential Energy	-2653.27880178	Eh
Kinetic Energy	1324.30549948	Eh
Virial Ratio	2.00352472
Dispersion correction	-0.027858347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.23717	-28.88364	0.35353
y	-17.16708	15.79210	-1.37498
z	-12.44634	11.45048	-0.99586
μ [Debye]			4.40786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97330231	Eh
Final Single Point Energy	-1329.00116065
Nuclear Repulsion	1987.13248619	Eh
Dispersion correction	-0.027858347	Eh

Report data

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