butachlor_CONF149_gas

Title:	butachlor_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368909
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_CONF149_gas
Cl	-1.073880	0.840707	2.773991
O	2.022346	0.354301	-1.084411
O	0.222816	2.916046	0.345094
N	-0.246683	0.852267	-0.473320
C	-1.151055	-0.251262	-0.540652
C	-0.842173	-1.452551	0.112142
C	-2.327208	-0.107696	-1.288545
C	0.450463	-1.634747	0.864412
C	-2.668818	1.145681	-2.053038
C	0.820169	0.929366	-1.463794
C	-1.756137	-2.497455	0.017265
C	-3.213044	-1.177310	-1.349742
C	4.171255	0.463068	-0.058624
C	2.794749	1.087441	-0.154347
C	-2.931864	-2.363892	-0.699796
C	-0.456694	1.914783	0.362932
C	4.175206	-0.964998	0.473597
C	0.388457	-2.606997	2.033183
C	-2.323127	1.033816	-3.537632
C	-1.600989	1.795979	1.359767
C	5.582389	-1.525089	0.622420
H	0.793566	-0.670843	1.234084
H	1.216812	-1.962845	0.158063
H	-2.171420	2.022783	-1.638427
H	-3.740527	1.334426	-1.954242
H	0.948798	1.981133	-1.740251
H	0.484429	0.372303	-2.337657
H	-1.551287	-3.433979	0.517662
H	-4.133050	-1.072189	-1.912710
H	4.773142	1.097397	0.599883
H	4.655065	0.496012	-1.039780
H	2.320921	1.089084	0.835591
H	2.875289	2.135453	-0.468011
H	-3.630257	-3.189079	-0.750279
H	3.665365	-0.990676	1.442303
H	3.595260	-1.606606	-0.193092
H	0.219761	-3.637115	1.718778
H	-0.400254	-2.333956	2.734413
H	1.334571	-2.593687	2.574048
H	-2.612598	1.938358	-4.072557
H	-2.837749	0.191070	-3.999329
H	-1.254450	0.886878	-3.690657
H	-1.844634	2.794871	1.711483
H	-2.491345	1.319334	0.957733
H	5.567938	-2.547840	0.999380
H	6.178059	-0.927684	1.314795
H	6.106449	-1.535718	-0.334680

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	1.786174
O2	C10	1.385590
O2	C14	1.413902
O3	C16	1.210198
N4	C16	1.368343
N4	C5	1.428355
N4	C10	1.457792
C5	C6	1.401657
C5	C7	1.401175
C6	C11	1.391458
C6	C8	1.506656
C7	C12	1.390153
C7	C9	1.507349
C8	H22	1.087882
C8	C18	1.521559
C8	H23	1.092643
C9	H24	1.090236
C9	H25	1.092678
C9	C19	1.528409
C10	H26	1.095074
C10	H27	1.089347
C11	C15	1.383600
C11	H28	1.081406
C12	C15	1.381835
C12	H29	1.083695
C13	C14	1.514521
C13	H30	1.094656
C13	H31	1.094452
C13	C17	1.524023
C14	H33	1.096905
C14	H32	1.097494
C15	H34	1.082236
C16	C20	1.522237
C17	C21	1.521846
C17	H36	1.092004
C17	H35	1.094983
C18	H37	1.090161
C18	H39	1.089882
C18	H38	1.090110
C19	H40	1.090016
C19	H42	1.089531
C19	H41	1.090055
C20	H43	1.086670
C20	H44	1.086994
C21	H47	1.091234
C21	H46	1.091375
C21	H45	1.090104

Total SCF energy

	Value	Units
Total Energy	-1328.97686676	Eh
Nuclear Repulsion	1986.81544716	Eh
Electronic Energy	-3315.79231392	Eh
One Electron Energy	-5764.72638568	Eh
Two Electron Energy	2448.93407177	Eh
Potential Energy	-2653.28440646	Eh
Kinetic Energy	1324.30753971	Eh
Virial Ratio	2.00352586
Dispersion correction	-0.027818553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28086	-19.02310	-0.74224
y	-10.15206	9.62484	-0.52722
z	-11.27072	10.62305	-0.64766
μ [Debye]			2.83995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97686676	Eh
Final Single Point Energy	-1329.00468531
Nuclear Repulsion	1986.81544716	Eh
Dispersion correction	-0.027818553	Eh

Report data

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