butachlor_CONF58_gas

Title:	butachlor_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368825
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_CONF58_gas
Cl	-1.995963	2.667502	0.552696
O	2.044074	-0.213971	-0.501058
O	0.794885	1.546133	2.210168
N	0.025983	-0.036150	0.779194
C	-1.084053	-0.680533	0.154559
C	-1.753924	-1.693751	0.857589
C	-1.483599	-0.309751	-1.133334
C	-1.329170	-2.161028	2.226086
C	-0.770975	0.717815	-1.970005
C	1.345005	-0.631596	0.620021
C	-2.850842	-2.305015	0.263900
C	-2.590278	-0.947929	-1.687382
C	3.474683	1.296341	-1.656897
C	2.619163	1.076051	-0.425513
C	-3.274202	-1.931237	-0.999420
C	-0.130140	1.021574	1.632957
C	4.629076	0.312001	-1.823867
C	-0.624842	-3.516799	2.185968
C	-0.012136	0.083878	-3.133040
C	-1.547174	1.530207	1.853415
C	5.667126	0.386038	-0.712613
H	-2.215053	-2.243640	2.861051
H	-0.677967	-1.434333	2.712246
H	-0.088956	1.310625	-1.365824
H	-1.511790	1.420318	-2.358761
H	1.201251	-1.705338	0.502142
H	1.911110	-0.448452	1.538584
H	-3.384917	-3.076968	0.805596
H	-2.922838	-0.656133	-2.676488
H	3.867059	2.316872	-1.605888
H	2.833276	1.261536	-2.542019
H	3.212145	1.175316	0.492493
H	1.845553	1.851334	-0.379538
H	-4.139088	-2.404832	-1.445061
H	4.236335	-0.704213	-1.896123
H	5.116731	0.514054	-2.780920
H	-0.348015	-3.840194	3.189437
H	0.284832	-3.478729	1.586927
H	-1.266404	-4.284016	1.752652
H	-0.677966	-0.476998	-3.789813
H	0.757450	-0.595231	-2.772214
H	0.473333	0.852135	-3.736344
H	-2.299223	0.745475	1.875930
H	-1.561897	2.081047	2.790077
H	6.075745	1.393687	-0.616826
H	6.501192	-0.287825	-0.909190
H	5.251333	0.107033	0.256130

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	1.785139
O2	C10	1.385614
O2	C14	1.414423
O3	C16	1.209961
N4	C10	1.455923
N4	C5	1.427438
N4	C16	1.368235
C5	C7	1.398494
C5	C6	1.403420
C6	C11	1.389007
C6	C8	1.507165
C7	C12	1.392472
C7	C9	1.504574
C8	H23	1.090185
C8	H22	1.093066
C8	C18	1.528333
C9	H24	1.087018
C9	H25	1.092451
C9	C19	1.526553
C10	H26	1.089717
C10	H27	1.094429
C11	C15	1.383807
C11	H28	1.083781
C12	H29	1.083546
C12	C15	1.381281
C13	C17	1.526246
C13	H30	1.094552
C13	H31	1.093643
C13	C14	1.515503
C14	H32	1.097368
C14	H33	1.096198
C15	H34	1.082089
C16	C20	1.521609
C17	C21	1.522470
C17	H36	1.092970
C17	H35	1.091860
C18	H39	1.089948
C18	H37	1.090031
C18	H38	1.089865
C19	H41	1.087955
C19	H42	1.090814
C19	H40	1.090533
C20	H44	1.086728
C20	H43	1.087147
C21	H45	1.091559
C21	H47	1.090500
C21	H46	1.090138

Total SCF energy

	Value	Units
Total Energy	-1328.97710875	Eh
Nuclear Repulsion	1984.29574049	Eh
Electronic Energy	-3313.27284924	Eh
One Electron Energy	-5759.71027286	Eh
Two Electron Energy	2446.43742362	Eh
Potential Energy	-2653.29234844	Eh
Kinetic Energy	1324.31523970	Eh
Virial Ratio	2.00352021
Dispersion correction	-0.027900653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.72486	-24.29407	-0.56921
y	-14.36793	13.35947	-1.00846
z	-9.01321	8.95088	-0.06233
μ [Debye]			2.94770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97710875	Eh
Final Single Point Energy	-1329.0050094
Nuclear Repulsion	1984.29574049	Eh
Dispersion correction	-0.027900653	Eh

Report data

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