butachlor_CONF887_gas

Title:	butachlor_CONF887_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368787
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_CONF887_gas
Cl	-3.089890	2.158058	0.931530
O	2.004177	0.075672	0.162192
O	0.319357	2.403964	1.712954
N	-0.206407	0.763316	0.240105
C	-1.058458	-0.319315	-0.130773
C	-1.059367	-1.497760	0.626307
C	-1.878502	-0.178660	-1.256957
C	-0.169907	-1.719141	1.823543
C	-1.885492	1.056679	-2.117693
C	1.051203	0.904215	-0.434432
C	-1.925988	-2.520141	0.252502
C	-2.715982	-1.232496	-1.602331
C	4.241416	-0.731641	0.282852
C	3.288492	0.241061	-0.383605
C	-2.748685	-2.393502	-0.851442
C	-0.466193	1.580410	1.308966
C	5.695235	-0.522099	-0.130679
C	0.874119	-2.804915	1.574458
C	-1.273491	0.813999	-3.496236
C	-1.828492	1.434566	1.968528
C	5.966265	-0.746279	-1.613216
H	-0.792537	-2.006211	2.676262
H	0.348145	-0.806920	2.112364
H	-1.369892	1.877826	-1.621836
H	-2.918994	1.389687	-2.237929
H	1.359507	1.954375	-0.394175
H	0.909323	0.629461	-1.487448
H	-1.953513	-3.430197	0.840092
H	-3.365818	-1.130552	-2.463452
H	3.934639	-1.756288	0.051769
H	4.152579	-0.615666	1.365869
H	3.641469	1.272618	-0.229433
H	3.268055	0.073211	-1.470659
H	-3.419697	-3.197624	-1.123852
H	6.011242	0.487134	0.150021
H	6.320906	-1.201363	0.452586
H	0.412726	-3.766044	1.346692
H	1.503962	-2.939209	2.454086
H	1.515505	-2.530566	0.739461
H	-0.233850	0.492577	-3.424246
H	-1.299976	1.723637	-4.096459
H	-1.812125	0.040458	-4.043991
H	-2.112832	0.402777	2.161240
H	-1.810123	1.988652	2.902910
H	5.455593	-0.015686	-2.241444
H	5.637826	-1.737827	-1.929880
H	7.030921	-0.667963	-1.833086

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	1.786038
O2	C14	1.405245
O2	C10	1.396640
O3	C16	1.207699
N4	C16	1.370254
N4	C5	1.426756
N4	C10	1.434028
C5	C6	1.400680
C5	C7	1.400195
C6	C8	1.507821
C6	C11	1.391411
C7	C12	1.389686
C7	C9	1.505649
C8	C18	1.526741
C8	H23	1.088091
C8	H22	1.094170
C9	H24	1.089036
C9	H25	1.092464
C9	C19	1.527684
C10	H26	1.095221
C10	H27	1.097480
C11	C15	1.382592
C11	H28	1.083615
C12	C15	1.383054
C12	H29	1.083609
C13	H31	1.092826
C13	H30	1.094264
C13	C14	1.516040
C13	C17	1.525944
C14	H32	1.101123
C14	H33	1.100126
C15	H34	1.082163
C16	C20	1.520576
C17	H35	1.094168
C17	H36	1.092274
C17	C21	1.523690
C18	H39	1.088055
C18	H38	1.090175
C18	H37	1.090197
C19	H41	1.090142
C19	H40	1.090572
C19	H42	1.090196
C20	H43	1.087463
C20	H44	1.086471
C21	H46	1.091474
C21	H47	1.089940
C21	H45	1.090515

Total SCF energy

	Value	Units
Total Energy	-1328.97570232	Eh
Nuclear Repulsion	1952.40994372	Eh
Electronic Energy	-3281.38564604	Eh
One Electron Energy	-5695.93318455	Eh
Two Electron Energy	2414.54753851	Eh
Potential Energy	-2653.29068174	Eh
Kinetic Energy	1324.31497942	Eh
Virial Ratio	2.00351935
Dispersion correction	-0.025795489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.36443	-32.17092	0.19351
y	-16.20185	15.15886	-1.04299
z	-12.21571	11.56087	-0.65485
μ [Debye]			3.16869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97570232	Eh
Final Single Point Energy	-1329.00149781
Nuclear Repulsion	1952.40994372	Eh
Dispersion correction	-0.025795489	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License