butachlor_CONF15_gas

Title:	butachlor_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368908
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_CONF15_gas
Cl	-2.071006	2.718512	0.810364
O	1.955451	-0.653971	-1.346473
O	1.269867	2.156950	0.237110
N	0.001017	0.420495	-0.467141
C	-1.125661	-0.433369	-0.272960
C	-1.055218	-1.478661	0.656616
C	-2.283298	-0.214525	-1.029919
C	0.182396	-1.795208	1.453878
C	-2.392636	0.861646	-2.077799
C	0.873037	0.171502	-1.606664
C	-2.178715	-2.277240	0.841243
C	-3.379792	-1.043123	-0.818047
C	3.616619	-0.298366	0.407410
C	3.201839	-0.057611	-1.032743
C	-3.335415	-2.062797	0.114421
C	0.283519	1.464738	0.363412
C	4.982134	0.305269	0.711663
C	0.911103	-3.025937	0.917758
C	-2.445141	0.294412	-3.495492
C	-0.714929	1.762265	1.471514
C	5.430600	0.043569	2.142006
H	-0.104867	-1.969567	2.494287
H	0.874734	-0.954608	1.463900
H	-1.571039	1.572034	-1.996631
H	-3.299490	1.440390	-1.888934
H	1.188631	1.136874	-2.013789
H	0.262127	-0.336473	-2.353183
H	-2.140491	-3.079151	1.569139
H	-4.286939	-0.873271	-1.385794
H	3.634732	-1.374540	0.605136
H	2.876332	0.137997	1.081894
H	3.181856	1.017580	-1.237075
H	3.947344	-0.500849	-1.701567
H	-4.202696	-2.689336	0.276304
H	5.726600	-0.095980	0.017369
H	4.948150	1.383290	0.531907
H	0.265010	-3.904416	0.923761
H	1.785384	-3.250805	1.529528
H	1.248902	-2.859165	-0.102934
H	-1.551841	-0.285044	-3.730654
H	-2.523116	1.096577	-4.229487
H	-3.302400	-0.364558	-3.633850
H	-1.135314	0.874394	1.937347
H	-0.217598	2.370836	2.221925
H	4.723724	0.462364	2.859478
H	6.405402	0.487437	2.343795
H	5.507939	-1.025893	2.343416

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	1.786189
O2	C14	1.416882
O2	C10	1.385902
O3	C16	1.211607
N4	C5	1.426952
N4	C16	1.363844
N4	C10	1.456341
C5	C6	1.400610
C5	C7	1.400358
C6	C8	1.505828
C6	C11	1.390705
C7	C9	1.506038
C7	C12	1.390598
C8	H22	1.093331
C8	C18	1.527459
C8	H23	1.089055
C9	C19	1.527863
C9	H24	1.089156
C9	H25	1.092245
C10	H27	1.090202
C10	H26	1.094209
C11	H28	1.083677
C11	C15	1.382827
C12	C15	1.382462
C12	H29	1.083560
C13	C14	1.517908
C13	H30	1.094337
C13	C17	1.523672
C13	H31	1.092413
C14	H32	1.094617
C14	H33	1.095246
C15	H34	1.082097
C16	C20	1.520957
C17	H36	1.093433
C17	C21	1.521673
C17	H35	1.094200
C18	H38	1.090502
C18	H37	1.090503
C18	H39	1.087995
C19	H40	1.090438
C19	H41	1.090091
C19	H42	1.090081
C20	H44	1.086652
C20	H43	1.087216
C21	H46	1.089943
C21	H45	1.090793
C21	H47	1.091007

Total SCF energy

	Value	Units
Total Energy	-1328.97564554	Eh
Nuclear Repulsion	1981.92730533	Eh
Electronic Energy	-3310.90295088	Eh
One Electron Energy	-5755.00287068	Eh
Two Electron Energy	2444.09991980	Eh
Potential Energy	-2653.28385978	Eh
Kinetic Energy	1324.30821424	Eh
Virial Ratio	2.00352443
Dispersion correction	-0.027807669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.14100	-23.50130	-0.36030
y	-16.05781	15.25742	-0.80038
z	-2.11210	2.12616	0.01406
μ [Debye]			2.23133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97564554	Eh
Final Single Point Energy	-1329.00345321
Nuclear Repulsion	1981.92730533	Eh
Dispersion correction	-0.027807669	Eh

Report data

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