butachlor_CONF1099_gas

Title:	butachlor_CONF1099_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368954
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_CONF1099_gas
Cl	-3.199313	1.829177	0.907034
O	2.240019	0.521676	0.273391
O	-0.055664	2.425144	2.096014
N	-0.036692	0.897296	0.417131
C	-0.585931	-0.278683	-0.175418
C	-0.350431	-1.528967	0.412766
C	-1.322785	-0.158492	-1.359677
C	0.443917	-1.719530	1.681335
C	-1.548510	1.156279	-2.058276
C	1.208352	1.377935	-0.111432
C	-0.887026	-2.655131	-0.202653
C	-1.847263	-1.311321	-1.933220
C	4.477511	-0.242477	-0.017865
C	3.479340	0.863745	-0.293107
C	-1.633576	-2.552081	-1.362225
C	-0.588449	1.514359	1.508213
C	4.052328	-1.617065	-0.528721
C	-0.385811	-2.279318	2.835772
C	-0.791337	1.246717	-3.382189
C	-1.967827	1.035306	1.931697
C	3.729085	-1.655481	-2.016416
H	0.926648	-0.795372	1.989057
H	1.261579	-2.413179	1.467224
H	-1.274925	1.991436	-1.415713
H	-2.618059	1.272502	-2.247655
H	1.370327	2.398368	0.247587
H	1.135606	1.406789	-1.207265
H	-0.709186	-3.630774	0.233961
H	-2.434390	-1.230194	-2.840348
H	4.669879	-0.295321	1.056926
H	5.424038	0.047523	-0.484650
H	3.848361	1.812985	0.121135
H	3.377496	1.015829	-1.378383
H	-2.045763	-3.440312	-1.822912
H	4.858485	-2.323409	-0.314989
H	3.186791	-1.966267	0.037745
H	0.238981	-2.432539	3.715664
H	-0.841458	-3.237460	2.585753
H	-1.191498	-1.603627	3.124170
H	0.283631	1.128089	-3.240195
H	-0.959517	2.212319	-3.859334
H	-1.109535	0.472743	-4.080766
H	-2.117539	-0.036546	1.841921
H	-2.138378	1.348787	2.958049
H	3.557508	-2.678378	-2.351328
H	4.545691	-1.247239	-2.615807
H	2.826523	-1.089693	-2.250567

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	1.787938
O2	C10	1.394849
O2	C14	1.404937
O3	C16	1.207849
N4	C10	1.435454
N4	C16	1.369548
N4	C5	1.426781
C5	C7	1.399953
C5	C6	1.401653
C6	C11	1.391014
C6	C8	1.508831
C7	C9	1.505860
C7	C12	1.390339
C8	H22	1.087102
C8	H23	1.093418
C8	C18	1.527919
C9	H24	1.088680
C9	H25	1.092386
C9	C19	1.527821
C10	H26	1.093807
C10	H27	1.098624
C11	C15	1.382955
C11	H28	1.083577
C12	C15	1.382455
C12	H29	1.083596
C13	H30	1.093148
C13	C14	1.515200
C13	H31	1.094487
C13	C17	1.526842
C14	H33	1.100602
C14	H32	1.099468
C15	H34	1.082167
C16	C20	1.520366
C17	H35	1.092928
C17	C21	1.522891
C17	H36	1.091778
C18	H39	1.090350
C18	H38	1.090027
C18	H37	1.089978
C19	H42	1.090090
C19	H41	1.090110
C19	H40	1.090775
C20	H43	1.085974
C20	H44	1.086626
C21	H46	1.092143
C21	H47	1.090670
C21	H45	1.089919

Total SCF energy

	Value	Units
Total Energy	-1328.97452598	Eh
Nuclear Repulsion	1996.05448732	Eh
Electronic Energy	-3325.02901330	Eh
One Electron Energy	-5783.10536739	Eh
Two Electron Energy	2458.07635409	Eh
Potential Energy	-2653.29204052	Eh
Kinetic Energy	1324.31751454	Eh
Virial Ratio	2.00351654
Dispersion correction	-0.027482158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.08682	-25.70591	0.38091
y	-15.29607	14.23118	-1.06489
z	-11.55672	10.75192	-0.80481
μ [Debye]			3.52824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97452598	Eh
Final Single Point Energy	-1329.00200814
Nuclear Repulsion	1996.05448732	Eh
Dispersion correction	-0.027482158	Eh

Report data

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