butachlor_CONF1184_gas

Title:	butachlor_CONF1184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368941
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_CONF1184_gas
Cl	-3.122832	2.041352	1.084739
O	2.193986	0.516631	-0.100609
O	0.102058	2.408783	1.813510
N	-0.077664	0.852629	0.170788
C	-0.671091	-0.346324	-0.324793
C	-0.360263	-1.573158	0.275208
C	-1.506691	-0.268408	-1.448000
C	0.520816	-1.710846	1.492134
C	-1.821629	1.046715	-2.117606
C	1.112607	1.306104	-0.492914
C	-0.907160	-2.728347	-0.274376
C	-2.024605	-1.450973	-1.963693
C	4.495883	-0.071065	-0.278935
C	3.399316	0.871956	-0.729227
C	-1.727612	-2.672249	-1.384935
C	-0.502051	1.497078	1.302266
C	4.272134	-1.522918	-0.684896
C	-0.241014	-2.180330	2.730915
C	-3.279625	1.207218	-2.533889
C	-1.846661	1.061162	1.864154
C	5.415191	-2.428682	-0.249266
H	1.045614	-0.784206	1.709942
H	1.303617	-2.439133	1.263654
H	-1.181123	1.155384	-2.999451
H	-1.561946	1.870705	-1.454769
H	1.273331	2.360487	-0.247212
H	0.955272	1.226032	-1.577591
H	-0.671435	-3.687801	0.170853
H	-2.667505	-1.420075	-2.833544
H	4.608033	0.001921	0.807018
H	5.437540	0.286817	-0.706804
H	3.672153	1.908179	-0.481704
H	3.294005	0.823795	-1.824666
H	-2.134195	-3.582877	-1.805090
H	3.332757	-1.882631	-0.259994
H	4.154167	-1.579457	-1.771497
H	-1.007583	-1.466311	3.032867
H	0.437851	-2.302829	3.574776
H	-0.737673	-3.136470	2.564949
H	-3.943203	1.069827	-1.681378
H	-3.575501	0.500934	-3.309109
H	-3.447818	2.207822	-2.931252
H	-2.093931	0.017689	1.694764
H	-1.865827	1.279476	2.928691
H	6.364204	-2.110235	-0.684211
H	5.245082	-3.461267	-0.554329
H	5.535008	-2.422337	0.835437

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	1.787980
O2	C10	1.395189
O2	C14	1.405075
O3	C16	1.207280
N4	C10	1.436275
N4	C16	1.369548
N4	C5	1.426620
C5	C6	1.400620
C5	C7	1.402103
C6	C11	1.391259
C6	C8	1.508697
C7	C12	1.390192
C7	C9	1.509008
C8	C18	1.528195
C8	H22	1.086975
C8	H23	1.093335
C9	C19	1.524731
C9	H24	1.095312
C9	H25	1.088920
C10	H27	1.098950
C10	H26	1.094498
C11	H28	1.083673
C11	C15	1.381894
C12	C15	1.383720
C12	H29	1.082089
C13	H30	1.094166
C13	C14	1.514764
C13	H31	1.094472
C13	C17	1.524055
C14	H32	1.099757
C14	H33	1.101543
C15	H34	1.082166
C16	C20	1.521091
C17	C21	1.522091
C17	H36	1.094447
C17	H35	1.091954
C18	H38	1.089938
C18	H39	1.090146
C18	H37	1.090241
C19	H40	1.089030
C19	H42	1.089676
C19	H41	1.089654
C20	H43	1.085666
C20	H44	1.086861
C21	H47	1.091319
C21	H45	1.091426
C21	H46	1.090061

Total SCF energy

	Value	Units
Total Energy	-1328.97549763	Eh
Nuclear Repulsion	1962.56007280	Eh
Electronic Energy	-3291.53557043	Eh
One Electron Energy	-5716.13079068	Eh
Two Electron Energy	2424.59522025	Eh
Potential Energy	-2653.28157437	Eh
Kinetic Energy	1324.30607674	Eh
Virial Ratio	2.00352594
Dispersion correction	-0.026034312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.73464	-24.43604	0.29860
y	-16.98234	15.88378	-1.09857
z	-7.84595	7.01027	-0.83568
μ [Debye]			3.58958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97549763	Eh
Final Single Point Energy	-1329.00153194
Nuclear Repulsion	1962.5600728	Eh
Dispersion correction	-0.026034312	Eh

Report data

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