butachlor_CONF257_gas

Title:	butachlor_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368883
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_CONF257_gas
Cl	-0.660353	1.495233	2.523083
O	2.104689	-0.477851	-0.982645
O	0.826902	2.403295	-0.258626
N	-0.091026	0.393859	-0.747941
C	-1.173112	-0.526733	-0.611321
C	-1.148996	-1.503420	0.388644
C	-2.241107	-0.435592	-1.515321
C	0.012977	-1.713330	1.321308
C	-2.286929	0.590371	-2.618470
C	1.005012	0.053709	-1.643747
C	-2.249050	-2.350524	0.502068
C	-3.311657	-1.308607	-1.371435
C	4.304849	-0.329150	-0.064273
C	3.276703	0.320238	-0.967749
C	-3.323919	-2.254578	-0.360597
C	-0.060149	1.594092	-0.100993
C	3.887051	-0.473500	1.397059
C	0.805482	-2.970189	0.967920
C	-3.099234	1.831687	-2.252496
C	-1.194661	1.897112	0.867341
C	3.550029	0.841411	2.087164
H	-0.369422	-1.795524	2.341258
H	0.681086	-0.855443	1.316720
H	-2.733141	0.126141	-3.501256
H	-1.282263	0.893318	-2.915701
H	1.273185	0.943025	-2.222693
H	0.614531	-0.700841	-2.330472
H	-2.254003	-3.099533	1.285064
H	-4.144041	-1.244359	-2.062362
H	5.213869	0.278121	-0.124770
H	4.567889	-1.311369	-0.466763
H	3.050034	1.335554	-0.631322
H	3.690929	0.400183	-1.982318
H	-4.168193	-2.922706	-0.252375
H	3.037434	-1.155357	1.466924
H	4.704223	-0.961570	1.934872
H	1.603011	-3.135883	1.693157
H	1.266555	-2.876032	-0.013901
H	0.173438	-3.859088	0.962352
H	-3.160242	2.516821	-3.097929
H	-2.652125	2.380718	-1.423757
H	-4.116171	1.567489	-1.961142
H	-1.390904	2.966604	0.836989
H	-2.113133	1.348534	0.679741
H	2.673523	1.325677	1.657153
H	4.380190	1.547775	2.023554
H	3.339070	0.681510	3.144833

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	1.785630
O2	C10	1.388849
O2	C14	1.418021
O3	C16	1.210998
N4	C16	1.363838
N4	C5	1.427258
N4	C10	1.455840
C5	C7	1.402190
C5	C6	1.398009
C6	C8	1.504695
C6	C11	1.393043
C7	C12	1.388861
C7	C9	1.507195
C8	C18	1.527299
C8	H23	1.087364
C8	H22	1.092375
C9	C19	1.527953
C9	H25	1.090631
C9	H24	1.092669
C10	H26	1.094522
C10	H27	1.092434
C11	C15	1.381572
C11	H28	1.083569
C12	C15	1.384487
C12	H29	1.083684
C13	H30	1.094877
C13	C14	1.514945
C13	H31	1.093592
C13	C17	1.526723
C14	H32	1.093357
C14	H33	1.098783
C15	H34	1.082084
C16	C20	1.522041
C17	H35	1.091631
C17	H36	1.093264
C17	C21	1.522767
C18	H37	1.090631
C18	H38	1.088773
C18	H39	1.090712
C19	H41	1.090023
C19	H40	1.089903
C19	H42	1.090343
C20	H43	1.087771
C20	H44	1.086150
C21	H46	1.091862
C21	H45	1.089810
C21	H47	1.090292

Total SCF energy

	Value	Units
Total Energy	-1328.97521198	Eh
Nuclear Repulsion	2014.80199833	Eh
Electronic Energy	-3343.77721032	Eh
One Electron Energy	-5820.91704443	Eh
Two Electron Energy	2477.13983412	Eh
Potential Energy	-2653.27361792	Eh
Kinetic Energy	1324.29840594	Eh
Virial Ratio	2.00353153
Dispersion correction	-0.029432020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.43504	-13.31567	-0.88064
y	-7.44046	6.85272	-0.58774
z	-7.39780	6.55933	-0.83847
μ [Debye]			3.43284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97521198	Eh
Final Single Point Energy	-1329.004644
Nuclear Repulsion	2014.80199833	Eh
Dispersion correction	-0.029432020	Eh

Report data

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