butachlor_CONF14_gas

Title:	butachlor_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368916
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_CONF14_gas
Cl	-1.104945	1.301369	2.656546
O	1.850542	-1.064974	-0.710357
O	1.063061	2.216224	0.148648
N	-0.074424	0.331696	-0.400482
C	-1.302501	-0.397431	-0.391178
C	-1.503849	-1.428203	0.531465
C	-2.286579	-0.068118	-1.336371
C	-0.468042	-1.876327	1.525155
C	-2.097196	0.999725	-2.383584
C	0.989735	-0.137226	-1.278570
C	-2.723542	-2.100557	0.510760
C	-3.487446	-0.766222	-1.320187
C	3.885531	0.284960	-0.362442
C	2.787906	-0.581087	0.234193
C	-3.710229	-1.775098	-0.399299
C	0.059687	1.541722	0.221245
C	4.925431	0.672020	0.682929
C	0.133143	-3.229715	1.152094
C	-1.826236	0.415038	-3.769727
C	-1.127659	2.039753	1.031495
C	6.026727	1.553104	0.110890
H	-0.939278	-1.944150	2.508486
H	0.324492	-1.138819	1.624936
H	-1.288186	1.680761	-2.119192
H	-3.001694	1.611423	-2.430188
H	1.515955	0.738399	-1.665291
H	0.514415	-0.652631	-2.112309
H	-2.898084	-2.890318	1.231845
H	-4.259146	-0.508634	-2.036260
H	3.460261	1.199401	-0.782822
H	4.366672	-0.255405	-1.183311
H	3.227620	-1.478028	0.676544
H	2.290202	-0.040937	1.048486
H	-4.654111	-2.304318	-0.390586
H	4.432710	1.197014	1.506287
H	5.366974	-0.230259	1.117322
H	0.855429	-3.547594	1.904889
H	0.647844	-3.174323	0.195315
H	-0.631526	-4.003995	1.081048
H	-1.715796	1.207110	-4.510330
H	-2.641301	-0.232980	-4.091801
H	-0.913687	-0.180437	-3.782655
H	-1.020427	3.113774	1.157372
H	-2.092558	1.816125	0.583316
H	6.559047	1.048880	-0.697301
H	6.760170	1.821609	0.871166
H	5.617470	2.479823	-0.293820

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	1.785082
O2	C14	1.415971
O2	C10	1.387289
O3	C16	1.211191
N4	C16	1.367002
N4	C10	1.457176
N4	C5	1.428246
C5	C6	1.397964
C5	C7	1.403655
C6	C11	1.392889
C6	C8	1.503706
C7	C9	1.507584
C7	C12	1.389134
C8	H22	1.092521
C8	H23	1.087191
C8	C18	1.527173
C9	H24	1.090051
C9	C19	1.528617
C9	H25	1.092915
C10	H27	1.089354
C10	H26	1.092328
C11	H28	1.083582
C11	C15	1.381189
C12	C15	1.384015
C12	H29	1.083805
C13	H30	1.092601
C13	C17	1.524470
C13	C14	1.520129
C13	H31	1.094220
C14	H33	1.096606
C14	H32	1.092486
C15	H34	1.082157
C16	C20	1.521292
C17	C21	1.521969
C17	H35	1.093760
C17	H36	1.094424
C18	H37	1.090617
C18	H38	1.087847
C18	H39	1.090539
C19	H41	1.089950
C19	H40	1.089985
C19	H42	1.089726
C20	H43	1.086676
C20	H44	1.087154
C21	H46	1.089979
C21	H47	1.090912
C21	H45	1.091228

Total SCF energy

	Value	Units
Total Energy	-1328.97686239	Eh
Nuclear Repulsion	1977.64243990	Eh
Electronic Energy	-3306.61930229	Eh
One Electron Energy	-5746.44386828	Eh
Two Electron Energy	2439.82456599	Eh
Potential Energy	-2653.28466146	Eh
Kinetic Energy	1324.30779907	Eh
Virial Ratio	2.00352566
Dispersion correction	-0.027427065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75645	-20.58792	-0.83147
y	-6.56665	6.30192	-0.26472
z	-13.95166	13.31348	-0.63818
μ [Debye]			2.74783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97686239	Eh
Final Single Point Energy	-1329.00428945
Nuclear Repulsion	1977.6424399	Eh
Dispersion correction	-0.027427065	Eh

Report data

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