butachlor_CONF202_gas

Title:	butachlor_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368896
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_CONF202_gas
Cl	-1.829355	2.672767	0.773368
O	2.154719	-0.119392	-0.373031
O	0.628230	1.229205	2.477931
N	0.080025	-0.204007	0.806734
C	-0.936829	-0.860146	0.050209
C	-1.529668	-2.006950	0.599149
C	-1.314456	-0.379271	-1.206959
C	-1.134347	-2.568841	1.941684
C	-0.653068	0.784784	-1.893870
C	1.444945	-0.691333	0.671905
C	-2.542131	-2.638631	-0.110755
C	-2.344209	-1.036998	-1.876670
C	3.490479	1.647312	-1.304227
C	2.650082	1.183056	-0.131729
C	-2.959283	-2.149923	-1.337160
C	-0.205695	0.752214	1.742885
C	4.797361	0.892465	-1.544914
C	-2.087953	-2.169880	3.066288
C	0.195071	0.338430	-3.082839
C	-1.647495	1.235283	1.817808
C	4.653688	-0.486095	-2.177943
H	-0.120377	-2.275883	2.213702
H	-1.119446	-3.658390	1.865569
H	-0.038328	1.352548	-1.200220
H	-1.429059	1.473277	-2.236243
H	1.390631	-1.758089	0.453458
H	1.953428	-0.548783	1.630287
H	-3.008863	-3.523774	0.305212
H	-2.664084	-0.662794	-2.841956
H	3.724916	2.698190	-1.111010
H	2.881564	1.640393	-2.213837
H	3.248038	1.195842	0.790021
H	1.826692	1.891273	0.019061
H	-3.757892	-2.643276	-1.875379
H	5.423387	1.508093	-2.196362
H	5.346344	0.811509	-0.601416
H	-2.078579	-1.095207	3.246021
H	-1.806906	-2.655280	4.000672
H	-3.114103	-2.455505	2.835812
H	1.008220	-0.307342	-2.757544
H	0.631614	1.202090	-3.586062
H	-0.396573	-0.206452	-3.819341
H	-2.388447	0.508106	1.499021
H	-1.849697	1.545790	2.840098
H	4.148520	-1.190038	-1.521794
H	5.631843	-0.900084	-2.424006
H	4.079291	-0.432843	-3.104423

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	1.786138
O2	C10	1.386646
O2	C14	1.414207
O3	C16	1.209646
N4	C10	1.455566
N4	C5	1.427179
N4	C16	1.368347
C5	C7	1.397968
C5	C6	1.402837
C6	C11	1.388548
C6	C8	1.508112
C7	C12	1.393380
C7	C9	1.504761
C8	H22	1.089933
C8	H23	1.092306
C8	C18	1.527504
C9	H25	1.092430
C9	C19	1.527160
C9	H24	1.086928
C10	H27	1.094245
C10	H26	1.090247
C11	C15	1.384529
C11	H28	1.083672
C12	H29	1.083571
C12	C15	1.381300
C13	C17	1.528288
C13	H31	1.094630
C13	C14	1.515438
C13	H30	1.093910
C14	H32	1.098789
C14	H33	1.096485
C15	H34	1.082060
C16	C20	1.522418
C17	H36	1.094589
C17	H35	1.093294
C17	C21	1.523744
C18	H37	1.089639
C18	H39	1.089809
C18	H38	1.089805
C19	H40	1.088140
C19	H41	1.090739
C19	H42	1.090584
C20	H44	1.087372
C20	H43	1.086012
C21	H45	1.086859
C21	H47	1.091390
C21	H46	1.090285

Total SCF energy

	Value	Units
Total Energy	-1328.97545242	Eh
Nuclear Repulsion	1991.51909819	Eh
Electronic Energy	-3320.49455061	Eh
One Electron Energy	-5774.09762040	Eh
Two Electron Energy	2453.60306980	Eh
Potential Energy	-2653.28935410	Eh
Kinetic Energy	1324.31390168	Eh
Virial Ratio	2.00351997
Dispersion correction	-0.028522542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.16027	-19.73347	-0.57320
y	-11.76781	10.74926	-1.01855
z	-10.56885	10.33859	-0.23026
μ [Debye]			3.02786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97545242	Eh
Final Single Point Energy	-1329.00397496
Nuclear Repulsion	1991.51909819	Eh
Dispersion correction	-0.028522542	Eh

Report data

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