butachlor_CONF880_gas

Title:	butachlor_CONF880_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368788
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_CONF880_gas
Cl	-2.326608	1.429965	2.354552
O	2.180503	-0.257131	-0.412655
O	1.025465	1.970046	1.543473
N	0.147462	0.091432	0.631975
C	-0.926127	-0.557816	-0.047205
C	-1.659965	-1.535172	0.641928
C	-1.211689	-0.229071	-1.376466
C	-1.321959	-1.913610	2.062654
C	-0.425594	0.779283	-2.175463
C	1.413379	-0.581251	0.707216
C	-2.697524	-2.169892	-0.028938
C	-2.274209	-0.877019	-2.000253
C	4.288724	-0.271322	-1.552093
C	3.490032	-0.765715	-0.361759
C	-3.009337	-1.839518	-1.336896
C	0.073831	1.380037	1.088596
C	4.688341	1.202557	-1.519996
C	-2.515632	-2.317406	2.919045
C	0.390412	0.123552	-3.286348
C	-1.290185	2.050717	1.038243
C	3.543290	2.202448	-1.622725
H	-0.813022	-1.082053	2.548792
H	-0.598390	-2.736349	2.046377
H	0.252155	1.353392	-1.546280
H	-1.122428	1.497632	-2.617209
H	1.223088	-1.661520	0.750963
H	1.922313	-0.287164	1.631888
H	-3.282472	-2.926117	0.476908
H	-2.521095	-0.621420	-3.023957
H	3.736331	-0.492819	-2.470649
H	5.199834	-0.875112	-1.596453
H	3.471831	-1.866164	-0.363140
H	3.987635	-0.459223	0.571272
H	-3.830472	-2.335532	-1.837714
H	5.259862	1.396806	-0.606996
H	5.384113	1.375490	-2.345560
H	-3.280330	-1.541340	2.910633
H	-2.201726	-2.466841	3.951623
H	-2.975943	-3.248175	2.588517
H	1.115521	-0.569796	-2.865388
H	0.935594	0.876249	-3.856402
H	-0.242047	-0.427572	-3.982607
H	-1.148232	3.114878	1.204840
H	-1.821102	1.894231	0.102480
H	2.904492	1.981335	-2.479916
H	3.932389	3.212514	-1.754591
H	2.915517	2.204867	-0.734502

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	1.786666
O2	C14	1.405743
O2	C10	1.395580
O3	C16	1.208566
N4	C16	1.369097
N4	C10	1.435517
N4	C5	1.426675
C5	C7	1.398769
C5	C6	1.403085
C6	C11	1.389050
C6	C8	1.508617
C7	C12	1.392083
C7	C9	1.507687
C8	H22	1.089419
C8	H23	1.095772
C8	C18	1.523585
C9	H25	1.093957
C9	C19	1.526406
C9	H24	1.088493
C10	H27	1.095682
C10	H26	1.097773
C11	C15	1.384604
C11	H28	1.081629
C12	H29	1.083630
C12	C15	1.380891
C13	H30	1.094506
C13	H31	1.093916
C13	C14	1.516321
C13	C17	1.527430
C14	H32	1.100600
C14	H33	1.100951
C15	H34	1.082179
C16	C20	1.520818
C17	C21	1.523639
C17	H35	1.094504
C17	H36	1.093417
C18	H38	1.089534
C18	H37	1.089547
C18	H39	1.089709
C19	H41	1.090293
C19	H40	1.087990
C19	H42	1.090192
C20	H43	1.086436
C20	H44	1.087204
C21	H47	1.087679
C21	H45	1.091664
C21	H46	1.090422

Total SCF energy

	Value	Units
Total Energy	-1328.97482151	Eh
Nuclear Repulsion	1990.58011761	Eh
Electronic Energy	-3319.55493912	Eh
One Electron Energy	-5772.38355501	Eh
Two Electron Energy	2452.82861589	Eh
Potential Energy	-2653.28188855	Eh
Kinetic Energy	1324.30706703	Eh
Virial Ratio	2.00352468
Dispersion correction	-0.027885384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.72547	-20.85761	-0.13215
y	-7.09030	6.12333	-0.96698
z	-16.70592	15.99276	-0.71316
μ [Debye]			3.07243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97482151	Eh
Final Single Point Energy	-1329.0027069
Nuclear Repulsion	1990.58011761	Eh
Dispersion correction	-0.027885384	Eh

Report data

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