butachlor_CONF2_gas

Title:	butachlor_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368898
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_CONF2_gas
Cl	-2.098048	1.301411	2.644076
O	1.873945	-0.263177	-1.140337
O	0.957592	2.094840	1.250613
N	0.055692	0.230439	0.325263
C	-1.093703	-0.480507	-0.131870
C	-1.617882	-1.504676	0.667170
C	-1.663290	-0.164390	-1.371503
C	-1.017891	-1.907500	1.989086
C	-1.116972	0.898748	-2.288383
C	1.352269	-0.401230	0.139255
C	-2.737574	-2.191813	0.212384
C	-2.787907	-0.872874	-1.782116
C	3.853992	1.141201	-0.730547
C	2.522732	0.959513	-1.440861
C	-3.324759	-1.878551	-0.999783
C	-0.018042	1.460239	0.915762
C	4.845352	0.014214	-0.991275
C	-0.367563	-3.289338	1.945246
C	-0.469483	0.308177	-3.539040
C	-1.409908	2.022487	1.162823
C	6.187023	0.247916	-0.312977
H	-1.808603	-1.908149	2.742805
H	-0.293091	-1.169602	2.329633
H	-0.388828	1.525514	-1.775277
H	-1.933961	1.563073	-2.584298
H	1.218072	-1.471803	0.289474
H	2.023507	-0.025253	0.914242
H	-3.162239	-2.975691	0.828204
H	-3.247927	-0.627643	-2.732164
H	3.697854	1.273998	0.344155
H	4.275584	2.090415	-1.077102
H	1.874715	1.818571	-1.236368
H	2.684550	0.931904	-2.521165
H	-4.203428	-2.415125	-1.333010
H	4.425498	-0.935481	-0.652227
H	4.993474	-0.094101	-2.070250
H	-1.086801	-4.064632	1.680835
H	0.053161	-3.546976	2.917360
H	0.438531	-3.335128	1.212356
H	-0.077915	1.098523	-4.180317
H	-1.185545	-0.268606	-4.125086
H	0.351727	-0.352710	-3.269577
H	-1.317520	3.092253	1.329539
H	-2.109231	1.836016	0.351541
H	6.075509	0.325166	0.769915
H	6.653335	1.171900	-0.659128
H	6.883021	-0.566669	-0.513881

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	1.785384
O2	C10	1.388726
O2	C14	1.416407
O3	C16	1.211076
N4	C16	1.366211
N4	C10	1.454207
N4	C5	1.426718
C5	C7	1.400375
C5	C6	1.400768
C6	C11	1.390215
C6	C8	1.506558
C7	C9	1.506451
C7	C12	1.391156
C8	H23	1.088945
C8	C18	1.527850
C8	H22	1.092391
C9	H24	1.089177
C9	C19	1.527141
C9	H25	1.093784
C10	H26	1.089358
C10	H27	1.092027
C11	H28	1.083531
C11	C15	1.382848
C12	H29	1.083673
C12	C15	1.382621
C13	H31	1.094919
C13	C14	1.519806
C13	H30	1.094074
C13	C17	1.523441
C14	H33	1.092705
C14	H32	1.095319
C15	H34	1.082133
C16	C20	1.521333
C17	H35	1.092315
C17	H36	1.094468
C17	C21	1.521442
C18	H37	1.090090
C18	H39	1.090418
C18	H38	1.090134
C19	H40	1.090508
C19	H41	1.090355
C19	H42	1.088011
C20	H43	1.086614
C20	H44	1.087199
C21	H46	1.091336
C21	H45	1.091356
C21	H47	1.090103

Total SCF energy

	Value	Units
Total Energy	-1328.97698401	Eh
Nuclear Repulsion	1975.94808776	Eh
Electronic Energy	-3304.92507177	Eh
One Electron Energy	-5742.97621511	Eh
Two Electron Energy	2438.05114334	Eh
Potential Energy	-2653.28564604	Eh
Kinetic Energy	1324.30866202	Eh
Virial Ratio	2.00352510
Dispersion correction	-0.027431807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.38788	-25.83959	-0.45171
y	-8.59992	8.14682	-0.45310
z	-16.36625	15.66454	-0.70171
μ [Debye]			2.41370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97698401	Eh
Final Single Point Energy	-1329.00441582
Nuclear Repulsion	1975.94808776	Eh
Dispersion correction	-0.027431807	Eh

Report data

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