butachlor_CONF68_gas

Title:	butachlor_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368818
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_CONF68_gas
Cl	-2.836646	2.296719	0.786369
O	2.176216	-0.119163	-0.451826
O	0.584629	2.461684	1.165443
N	-0.052569	0.637702	-0.022711
C	-0.988156	-0.416310	-0.246868
C	-0.988575	-1.540085	0.585784
C	-1.878586	-0.307475	-1.327108
C	-0.021813	-1.731937	1.724841
C	-1.854556	0.884722	-2.251464
C	1.128281	0.687204	-0.870852
C	-1.918460	-2.546149	0.339757
C	-2.774762	-1.346152	-1.546455
C	4.246165	-0.425474	0.687061
C	2.962853	0.376787	0.613583
C	-2.802287	-2.454467	-0.717226
C	-0.227325	1.593012	0.939819
C	5.136914	-0.279005	-0.540510
C	1.036356	-2.787137	1.407625
C	-3.211306	1.290150	-2.813155
C	-1.523830	1.543499	1.734202
C	6.430436	-1.071525	-0.421393
H	-0.579979	-2.037243	2.614197
H	0.475498	-0.798662	1.986059
H	-1.174973	0.672455	-3.084355
H	-1.427153	1.742138	-1.732858
H	1.434583	1.733278	-0.964496
H	0.839228	0.315888	-1.853669
H	-1.941677	-3.414652	0.987477
H	-3.473201	-1.288438	-2.370349
H	4.006891	-1.480740	0.852854
H	4.791328	-0.095886	1.577282
H	2.424585	0.303630	1.566231
H	3.188904	1.439960	0.460369
H	-3.516934	-3.246653	-0.898047
H	4.590414	-0.599678	-1.429334
H	5.369539	0.779975	-0.690491
H	1.723976	-2.908656	2.245295
H	1.613638	-2.499750	0.530911
H	0.582228	-3.757941	1.207910
H	-3.933674	1.450594	-2.013483
H	-3.623531	0.547344	-3.495739
H	-3.120055	2.220203	-3.373534
H	-1.844251	0.538736	1.997438
H	-1.388888	2.134327	2.636118
H	7.014616	-0.755511	0.444809
H	7.057820	-0.945322	-1.303896
H	6.231993	-2.138799	-0.309980

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	1.785837
O2	C14	1.414164
O2	C10	1.387075
O3	C16	1.210275
N4	C16	1.367341
N4	C5	1.427064
N4	C10	1.454717
C5	C6	1.398635
C5	C7	1.404147
C6	C8	1.506282
C6	C11	1.391898
C7	C12	1.389278
C7	C9	1.508756
C8	C18	1.527676
C8	H23	1.089291
C8	H22	1.093488
C9	H25	1.089398
C9	H24	1.095718
C9	C19	1.523364
C10	H26	1.094011
C10	H27	1.089659
C11	H28	1.083687
C11	C15	1.380858
C12	C15	1.384464
C12	H29	1.081642
C13	C14	1.515227
C13	H31	1.094680
C13	C17	1.523751
C13	H30	1.094681
C14	H33	1.097684
C14	H32	1.096642
C15	H34	1.082116
C16	C20	1.521322
C17	H36	1.094553
C17	C21	1.521669
C17	H35	1.091559
C18	H38	1.088335
C18	H37	1.090541
C18	H39	1.090220
C19	H41	1.089776
C19	H42	1.089656
C19	H40	1.089510
C20	H44	1.086618
C20	H43	1.086974
C21	H45	1.091530
C21	H46	1.090114
C21	H47	1.091268

Total SCF energy

	Value	Units
Total Energy	-1328.97832512	Eh
Nuclear Repulsion	1965.13061476	Eh
Electronic Energy	-3294.10893988	Eh
One Electron Energy	-5721.30465837	Eh
Two Electron Energy	2427.19571849	Eh
Potential Energy	-2653.28040365	Eh
Kinetic Energy	1324.30207853	Eh
Virial Ratio	2.00353110
Dispersion correction	-0.027057663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.49704	-27.68659	-0.18954
y	-15.36306	14.41552	-0.94754
z	-5.33883	5.24805	-0.09077
μ [Debye]			2.46698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97832512	Eh
Final Single Point Energy	-1329.00538278
Nuclear Repulsion	1965.13061476	Eh
Dispersion correction	-0.027057663	Eh

Report data

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