butachlor_CONF859_gas

Title:	butachlor_CONF859_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368792
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_CONF859_gas
Cl	-1.498193	3.232100	1.776532
O	2.055545	-0.979959	-0.338849
O	0.808053	1.500874	1.751234
N	-0.025331	-0.282644	0.625644
C	-1.146861	-0.899705	-0.006818
C	-1.999774	-1.701476	0.756729
C	-1.369112	-0.691798	-1.378003
C	-1.775678	-1.974742	2.221006
C	-0.421039	0.157892	-2.188362
C	1.206206	-1.046277	0.756126
C	-3.098839	-2.286308	0.132544
C	-2.477237	-1.293996	-1.959032
C	3.798259	0.040485	-1.593741
C	2.796350	0.217521	-0.468521
C	-3.337693	-2.083672	-1.211181
C	-0.115907	0.960629	1.198090
C	4.566806	1.320499	-1.912733
C	-1.290394	-3.400843	2.479792
C	-0.854647	0.457244	-3.614477
C	-1.498646	1.601120	1.099274
C	5.448552	1.819717	-0.774230
H	-2.715789	-1.819521	2.756583
H	-1.064369	-1.268543	2.649472
H	0.549958	-0.339742	-2.205888
H	-0.246681	1.105030	-1.669883
H	0.928582	-2.095446	0.856347
H	1.706441	-0.722389	1.674106
H	-3.775514	-2.899758	0.715993
H	-2.681569	-1.147942	-3.010578
H	3.264807	-0.290945	-2.489456
H	4.498867	-0.759870	-1.337247
H	3.299134	0.452102	0.477422
H	2.139206	1.067110	-0.694413
H	-4.198964	-2.537681	-1.683523
H	5.188117	1.140888	-2.793359
H	3.862022	2.106716	-2.200416
H	-1.148576	-3.574254	3.546329
H	-0.341267	-3.597886	1.981458
H	-2.006377	-4.137288	2.114784
H	-0.120355	1.102193	-4.095524
H	-1.815979	0.971113	-3.652392
H	-0.931471	-0.447405	-4.218250
H	-1.835279	1.657496	0.064496
H	-2.232775	1.002509	1.639647
H	6.042313	2.678972	-1.086036
H	6.141694	1.043681	-0.444282
H	4.865603	2.131225	0.092967

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	1.766005
O2	C10	1.387352
O2	C14	1.414060
O3	C16	1.204797
N4	C16	1.371724
N4	C10	1.454938
N4	C5	1.427796
C5	C7	1.404553
C5	C6	1.397606
C6	C8	1.506320
C6	C11	1.392688
C7	C9	1.509138
C7	C12	1.388589
C8	H23	1.090074
C8	C18	1.528475
C8	H22	1.093044
C9	C19	1.520339
C9	H24	1.091230
C9	H25	1.093751
C10	H27	1.094452
C10	H26	1.089897
C11	C15	1.379750
C11	H28	1.083800
C12	C15	1.386814
C12	H29	1.081125
C13	H30	1.093948
C13	H31	1.094170
C13	C14	1.516998
C13	C17	1.526714
C14	H32	1.096644
C14	H33	1.097573
C15	H34	1.082136
C16	C20	1.527076
C17	H36	1.094358
C17	H35	1.092607
C17	C21	1.524101
C18	H38	1.089956
C18	H37	1.089810
C18	H39	1.090052
C19	H42	1.090336
C19	H41	1.090714
C19	H40	1.089289
C20	H43	1.089617
C20	H44	1.090543
C21	H45	1.089997
C21	H47	1.090366
C21	H46	1.091578

Total SCF energy

	Value	Units
Total Energy	-1328.97674608	Eh
Nuclear Repulsion	1937.23334278	Eh
Electronic Energy	-3266.21008886	Eh
One Electron Energy	-5665.31648441	Eh
Two Electron Energy	2399.10639555	Eh
Potential Energy	-2653.27389397	Eh
Kinetic Energy	1324.29714789	Eh
Virial Ratio	2.00353365
Dispersion correction	-0.025520716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.01697	-19.63065	-0.61368
y	-13.23788	12.02124	-1.21664
z	-14.83343	14.12963	-0.70380
μ [Debye]			3.89829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97674608	Eh
Final Single Point Energy	-1329.0022668
Nuclear Repulsion	1937.23334278	Eh
Dispersion correction	-0.025520716	Eh

Report data

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