butachlor_CONF693_gas

Title:	butachlor_CONF693_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368816
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_CONF693_gas
Cl	-3.174823	1.665485	0.798943
O	2.287643	0.441248	0.598008
O	-0.131273	2.488330	2.267248
N	0.040914	0.948639	0.607613
C	-0.448593	-0.221084	-0.046722
C	-0.267035	-1.478461	0.545103
C	-1.035130	-0.090530	-1.311257
C	0.362188	-1.677460	1.901588
C	-1.213636	1.235708	-2.002387
C	1.347694	1.396312	0.202926
C	-0.686496	-2.602635	-0.158848
C	-1.448745	-1.241700	-1.972394
C	3.525101	0.148734	-1.517833
C	3.538965	0.533467	-0.040099
C	-1.272901	-2.490484	-1.406253
C	-0.600591	1.563001	1.647541
C	2.792070	-1.152020	-1.834593
C	-0.554947	-2.384607	2.897733
C	-0.337768	1.372681	-3.247145
C	-1.990679	1.045808	1.982503
C	3.306519	-2.360737	-1.065144
H	0.699026	-0.733396	2.322544
H	1.270545	-2.271391	1.771261
H	-1.016628	2.059782	-1.318762
H	-2.262651	1.338673	-2.289550
H	1.542792	2.368707	0.662083
H	1.346367	1.522133	-0.885549
H	-0.542446	-3.584034	0.276711
H	-1.917158	-1.153593	-2.945468
H	4.570715	0.070462	-1.833135
H	3.103271	0.955890	-2.124489
H	4.191415	-0.145762	0.511040
H	3.968125	1.539042	0.074122
H	-1.593641	-3.377662	-1.936588
H	1.722771	-1.037267	-1.643961
H	2.883173	-1.340412	-2.907367
H	-1.479823	-1.831214	3.064585
H	-0.059257	-2.490835	3.862612
H	-0.834685	-3.383353	2.562704
H	-0.481975	2.345868	-3.716332
H	-0.571054	0.609873	-3.990032
H	0.721942	1.272989	-3.007496
H	-2.066419	-0.037933	1.977459
H	-2.268131	1.428883	2.960579
H	3.113815	-2.269859	0.004247
H	4.381275	-2.499270	-1.201021
H	2.812263	-3.271350	-1.403621

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	1.785220
O2	C14	1.407655
O2	C10	1.397047
O3	C16	1.208524
N4	C10	1.439395
N4	C16	1.367633
N4	C5	1.426893
C5	C7	1.400042
C5	C6	1.401505
C6	C11	1.391137
C6	C8	1.508500
C7	C9	1.506132
C7	C12	1.390457
C8	H22	1.087162
C8	H23	1.093093
C8	C18	1.527579
C9	H24	1.088693
C9	H25	1.092473
C9	C19	1.528178
C10	H26	1.092905
C10	H27	1.095724
C11	C15	1.382920
C11	H28	1.083331
C12	C15	1.382352
C12	H29	1.083534
C13	C14	1.527059
C13	H31	1.094291
C13	H30	1.094920
C13	C17	1.526313
C14	H32	1.091237
C14	H33	1.099275
C15	H34	1.082226
C16	C20	1.520537
C17	C21	1.522401
C17	H35	1.092204
C17	H36	1.092994
C18	H37	1.090632
C18	H39	1.089950
C18	H38	1.089947
C19	H41	1.090036
C19	H40	1.089966
C19	H42	1.091034
C20	H43	1.086396
C20	H44	1.086443
C21	H45	1.090409
C21	H47	1.089987
C21	H46	1.092133

Total SCF energy

	Value	Units
Total Energy	-1328.97173694	Eh
Nuclear Repulsion	2038.24464267	Eh
Electronic Energy	-3367.21637961	Eh
One Electron Energy	-5867.48685746	Eh
Two Electron Energy	2500.27047785	Eh
Potential Energy	-2653.28804807	Eh
Kinetic Energy	1324.31631113	Eh
Virial Ratio	2.00351534
Dispersion correction	-0.030510026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.90583	-23.46144	0.44439
y	-15.55532	14.48991	-1.06541
z	-11.95475	11.05642	-0.89832
μ [Debye]			3.71795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97173694	Eh
Final Single Point Energy	-1329.00224696
Nuclear Repulsion	2038.24464267	Eh
Dispersion correction	-0.030510026	Eh

Report data

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